3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid

C29H43ClN2O3 — CID 57252882

IUPAC3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(Cc1c[nH]c2ccc(Cl)cc12)C(=O)O
InChIInChI=1S/C29H43ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(33)32-27(29(34)35)20-23-22-31-26-19-18-24(30)21-25(23)26/h9-10,18-19,21-22,27,31H,2-8,11-17,20H2,1H3,(H,32,33)(H,34,35)
InChIKeyVWABFSBVTCFTJX-UHFFFAOYSA-N
MW503.13 g/mol
LogP7.97
Rot. Bonds19

About 3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid

3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid (PubChem CID 57252882) has the molecular formula C29H43ClN2O3 and a molecular weight of 503.13 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid
PubChem CID57252882
Molecular FormulaC29H43ClN2O3
Molecular Weight503.13 g/mol
Exact Mass502.30
IUPAC Name3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(Cc1c[nH]c2ccc(Cl)cc12)C(=O)O
InChIInChI=1S/C29H43ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(33)32-27(29(34)35)20-23-22-31-26-19-18-24(30)21-25(23)26/h9-10,18-19,21-22,27,31H,2-8,11-17,20H2,1H3,(H,32,33)(H,34,35)
InChIKeyVWABFSBVTCFTJX-UHFFFAOYSA-N
XLogP7.97
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.13
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic 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

3-(5-fluoro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid
CID 70499115
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 54399451
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid
CID 175917614

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid?
The IUPAC name of 3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid (CID 57252882) is 3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid.
What is the SMILES notation for 3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid?
The canonical SMILES for 3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid is CCCCCCCCC=CCCCCCCCC(=O)NC(Cc1c[nH]c2ccc(Cl)cc12)C(=O)O.
What is the InChIKey of 3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid?
The InChIKey is VWABFSBVTCFTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(33)32-27(29(34)35)20-23-22-31-26-19-18-24(30)21-25(23)26/h9-10,18-19,21-22,27,31H,2-8,11-17,20H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid?
3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid has a molecular weight of 503.13 g/mol, XLogP of 7.97, 19 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid is sourced from PubChem (CID 57252882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).