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432001-45-1 molecular structure
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2-(3-formyl-2-methyl-1H-indol-1-yl)acetic acid

ChemBase ID: 17473
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
c12c(c(c(n1CC(=O)O)C)C=O)cccc2
Canonical SMILES:
O=Cc1c(C)n(c2c1cccc2)CC(=O)O
InChI:
InChI=1S/C12H11NO3/c1-8-10(7-14)9-4-2-3-5-11(9)13(8)6-12(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKey:
SPDRKMLFDFIREG-UHFFFAOYSA-N

Cite this record

CBID:17473 http://www.chembase.cn/molecule-17473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-formyl-2-methyl-1H-indol-1-yl)acetic acid
IUPAC Traditional name
(3-formyl-2-methylindol-1-yl)acetic acid
Synonyms
(3-Formyl-2-methyl-indol-1-yl)-acetic acid
(3-formyl-2-methyl-1H-indol-1-yl)acetic acid
CAS Number
432001-45-1
MDL Number
MFCD02909101
PubChem SID
160980780
PubChem CID
807121

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 807121 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.131629  H Acceptors
H Donor LogD (pH = 5.5) 0.30213785 
LogD (pH = 7.4) -1.3930598  Log P 1.6857308 
Molar Refractivity 59.8595 cm3 Polarizability 23.383127 Å3
Polar Surface Area 59.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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