5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid

C13H14N2O2 — CID 170487699

IUPAC5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid
SMILESNCCC=Cc1ccc2[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C13H14N2O2/c14-6-2-1-3-9-4-5-12-10(7-9)11(8-15-12)13(16)17/h1,3-5,7-8,15H,2,6,14H2,(H,16,17)
InChIKeyZRGIXYKDCOBOSW-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.23
Rot. Bonds4

About 5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid

5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid (PubChem CID 170487699) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid
PubChem CID170487699
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid
SMILESNCCC=Cc1ccc2[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C13H14N2O2/c14-6-2-1-3-9-4-5-12-10(7-9)11(8-15-12)13(16)17/h1,3-5,7-8,15H,2,6,14H2,(H,16,17)
InChIKeyZRGIXYKDCOBOSW-UHFFFAOYSA-N
XLogP2.23
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-aminoprop-1-enyl)-1H-indole-3-carboxylic acid
CID 169464273
5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid
CID 170796928
6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170489669
7-(3-aminoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 169464463
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid
CID 169468298
methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate
CID 170489633
6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 170493246
4-(1H-indol-5-yl)but-3-en-1-amine
CID 170487084
(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid
CID 170487446
(2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid
CID 155907038
5-(4-chlorophenyl)-1H-indole-3-carboxylic acid
CID 82306175
2-amino-5-(4-hydroxybut-1-enyl)benzoic acid
CID 170476973

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid (CID 170487699) is 5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid is NCCC=Cc1ccc2[nH]cc(C(=O)O)c2c1.
What is the InChIKey of 5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid?
The InChIKey is ZRGIXYKDCOBOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-6-2-1-3-9-4-5-12-10(7-9)11(8-15-12)13(16)17/h1,3-5,7-8,15H,2,6,14H2,(H,16,17).
What are the key properties of 5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid?
5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 170487699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).