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164256266 molecular structure
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(1'S,2'S,3R,3'aR)-1'-acetyl-5',7'-dimethyl-2'-(4-pentylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

ChemBase ID: 200356
Molecular Formular: C35H36N2O3
Molecular Mass: 532.67194
Monoisotopic Mass: 532.27259302
SMILES and InChIs

SMILES:
[C@@]12([C@@H]3N(c4c(C(=C3)C)cc(cc4)C)[C@@H]([C@H]1C(=O)c1ccc(cc1)CCCCC)C(=O)C)C(=O)Nc1c2cccc1
Canonical SMILES:
CCCCCc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)C)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=C(c1c2ccc(c1)C)C
InChI:
InChI=1S/C35H36N2O3/c1-5-6-7-10-24-14-16-25(17-15-24)33(39)31-32(23(4)38)37-29-18-13-21(2)19-26(29)22(3)20-30(37)35(31)27-11-8-9-12-28(27)36-34(35)40/h8-9,11-20,30-32H,5-7,10H2,1-4H3,(H,36,40)/t30-,31+,32-,35-/m1/s1
InChIKey:
SDJJXVSVWNITGM-ZGHMXWQUSA-N

Cite this record

CBID:200356 http://www.chembase.cn/molecule-200356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,2'S,3R,3'aR)-1'-acetyl-5',7'-dimethyl-2'-(4-pentylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
IUPAC Traditional name
(1'S,2'S,3R,3'aR)-1'-acetyl-5',7'-dimethyl-2'-(4-pentylbenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
PubChem SID
164256266
PubChem CID
16399618

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.274135  H Acceptors
H Donor LogD (pH = 5.5) 7.6944194 
LogD (pH = 7.4) 7.688773  Log P 7.694492 
Molar Refractivity 161.5246 cm3 Polarizability 60.78576 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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