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164256210 molecular structure
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(3S)-1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

ChemBase ID: 200300
Molecular Formular: C18H15ClN2O2
Molecular Mass: 326.7769
Monoisotopic Mass: 326.08220541
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cccc3)C[C@H](NC2c1cc(Cl)ccc1)C(=O)O
Canonical SMILES:
Clc1cccc(c1)C1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O
InChI:
InChI=1S/C18H15ClN2O2/c19-11-5-3-4-10(8-11)16-17-13(9-15(21-16)18(22)23)12-6-1-2-7-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23)/t15-,16?/m0/s1
InChIKey:
FKOLFVCDUQJXAU-VYRBHSGPSA-N

Cite this record

CBID:200300 http://www.chembase.cn/molecule-200300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
IUPAC Traditional name
(3S)-1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem SID
164256210
PubChem CID
16399610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7860987  H Acceptors
H Donor LogD (pH = 5.5) 1.2067571 
LogD (pH = 7.4) 1.1551728  Log P 1.2070899 
Molar Refractivity 88.4971 cm3 Polarizability 35.648853 Å3
Polar Surface Area 65.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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