1-(1-cyanopropyl)indole-4-carboxylic acid

C13H12N2O2 — CID 115003069

IUPAC1-(1-cyanopropyl)indole-4-carboxylic acid
SMILESCCC(C#N)n1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C13H12N2O2/c1-2-9(8-14)15-7-6-10-11(13(16)17)4-3-5-12(10)15/h3-7,9H,2H2,1H3,(H,16,17)
InChIKeyQNJHPDQFZLPXTC-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.81
Rot. Bonds3

About 1-(1-cyanopropyl)indole-4-carboxylic acid

1-(1-cyanopropyl)indole-4-carboxylic acid (PubChem CID 115003069) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-(1-cyanopropyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyanopropyl)indole-4-carboxylic acid
PubChem CID115003069
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-(1-cyanopropyl)indole-4-carboxylic acid
SMILESCCC(C#N)n1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C13H12N2O2/c1-2-9(8-14)15-7-6-10-11(13(16)17)4-3-5-12(10)15/h3-7,9H,2H2,1H3,(H,16,17)
InChIKeyQNJHPDQFZLPXTC-UHFFFAOYSA-N
XLogP2.81
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505
1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid
CID 43316546
1-aminoindole-4-carboxylic acid
CID 141215789
1-tert-butylindole-4-carboxylic acid
CID 68840218
1-[(E)-but-2-enyl]indole-4-carboxylic acid
CID 43316639
1-(2-propoxyethyl)indole-4-carboxylic acid
CID 106453856
1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
CID 43316617
1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
CID 67086782
1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
CID 106438900
(2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide
CID 98353290
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
1-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 43316574

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropyl)indole-4-carboxylic acid?
The IUPAC name of 1-(1-cyanopropyl)indole-4-carboxylic acid (CID 115003069) is 1-(1-cyanopropyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-(1-cyanopropyl)indole-4-carboxylic acid?
The canonical SMILES for 1-(1-cyanopropyl)indole-4-carboxylic acid is CCC(C#N)n1ccc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(1-cyanopropyl)indole-4-carboxylic acid?
The InChIKey is QNJHPDQFZLPXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-9(8-14)15-7-6-10-11(13(16)17)4-3-5-12(10)15/h3-7,9H,2H2,1H3,(H,16,17).
What are the key properties of 1-(1-cyanopropyl)indole-4-carboxylic acid?
1-(1-cyanopropyl)indole-4-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopropyl)indole-4-carboxylic acid is sourced from PubChem (CID 115003069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).