(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

C18H14ClFN2O3 — CID 10383943

IUPAC(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C18H14ClFN2O3/c19-12-5-3-6-13(20)16(12)17(23)22-15(18(24)25)8-10-9-21-14-7-2-1-4-11(10)14/h1-7,9,15,21H,8H2,(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeyKHHMGBVQNFVSEB-HNNXBMFYSA-N
MW360.77 g/mol
LogP3.39
Rot. Bonds5

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 10383943) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID10383943
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C18H14ClFN2O3/c19-12-5-3-6-13(20)16(12)17(23)22-15(18(24)25)8-10-9-21-14-7-2-1-4-11(10)14/h1-7,9,15,21H,8H2,(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeyKHHMGBVQNFVSEB-HNNXBMFYSA-N
XLogP3.39
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 10383943) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KHHMGBVQNFVSEB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c19-12-5-3-6-13(20)16(12)17(23)22-15(18(24)25)8-10-9-21-14-7-2-1-4-11(10)14/h1-7,9,15,21H,8H2,(H,22,23)(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 360.77 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 10383943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).