3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid

C31H28ClF3N2O4 — CID 57397956

IUPAC3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid
SMILESCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28ClF3N2O4/c1-2-4-21(15-19-7-9-20(10-8-19)30(41)36-14-13-28(38)39)29(40)27-17-22-16-24(32)11-12-26(22)37(27)25-6-3-5-23(18-25)31(33,34)35/h3,5-12,16-18,21H,2,4,13-15H2,1H3,(H,36,41)(H,38,39)/t21-/m0/s1
InChIKeyPVSSSRUYJKXPKM-NRFANRHFSA-N
MW585.02 g/mol
LogP7.35
Rot. Bonds11

About 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid

3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 57397956) has the molecular formula C31H28ClF3N2O4 and a molecular weight of 585.02 g/mol. Its IUPAC name is 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid
PubChem CID57397956
Molecular FormulaC31H28ClF3N2O4
Molecular Weight585.02 g/mol
Exact Mass584.17
IUPAC Name3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid
SMILESCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28ClF3N2O4/c1-2-4-21(15-19-7-9-20(10-8-19)30(41)36-14-13-28(38)39)29(40)27-17-22-16-24(32)11-12-26(22)37(27)25-6-3-5-23(18-25)31(33,34)35/h3,5-12,16-18,21H,2,4,13-15H2,1H3,(H,36,41)(H,38,39)/t21-/m0/s1
InChIKeyPVSSSRUYJKXPKM-NRFANRHFSA-N
XLogP7.35
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.02
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]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 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid (CID 57397956) is 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid is CCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid?
The InChIKey is PVSSSRUYJKXPKM-NRFANRHFSA-N. The full InChI is InChI=1S/C31H28ClF3N2O4/c1-2-4-21(15-19-7-9-20(10-8-19)30(41)36-14-13-28(38)39)29(40)27-17-22-16-24(32)11-12-26(22)37(27)25-6-3-5-23(18-25)31(33,34)35/h3,5-12,16-18,21H,2,4,13-15H2,1H3,(H,36,41)(H,38,39)/t21-/m0/s1.
What are the key properties of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 585.02 g/mol, XLogP of 7.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 57397956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).