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

C33H32ClF3N2O4 — CID 66846375

IUPAC3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid
SMILESCCCCC[C@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H32ClF3N2O4/c1-2-3-4-6-23(17-21-9-11-22(12-10-21)32(43)38-16-15-30(40)41)31(42)29-19-24-18-26(34)13-14-28(24)39(29)27-8-5-7-25(20-27)33(35,36)37/h5,7-14,18-20,23H,2-4,6,15-17H2,1H3,(H,38,43)(H,40,41)/t23-/m1/s1
InChIKeyNMYGSMGORGHTCL-HSZRJFAPSA-N
MW613.08 g/mol
LogP8.13
Rot. Bonds13

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

3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid (PubChem CID 66846375) has the molecular formula C33H32ClF3N2O4 and a molecular weight of 613.08 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid
PubChem CID66846375
Molecular FormulaC33H32ClF3N2O4
Molecular Weight613.08 g/mol
Exact Mass612.20
IUPAC Name3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid
SMILESCCCCC[C@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H32ClF3N2O4/c1-2-3-4-6-23(17-21-9-11-22(12-10-21)32(43)38-16-15-30(40)41)31(42)29-19-24-18-26(34)13-14-28(24)39(29)27-8-5-7-25(20-27)33(35,36)37/h5,7-14,18-20,23H,2-4,6,15-17H2,1H3,(H,38,43)(H,40,41)/t23-/m1/s1
InChIKeyNMYGSMGORGHTCL-HSZRJFAPSA-N
XLogP8.13
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.08
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 57390854
3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11191800
2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
CID 67186704
3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 11692223
3-[[4-[[1-propoxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224290
3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
CID 11852647
4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid
CID 119171048
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
4-chloro-N-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzamide
CID 7900650
3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 152823886
4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
CID 24686021
1-N-butyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043779

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid (CID 66846375) is 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid is CCCCC[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-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid?
The InChIKey is NMYGSMGORGHTCL-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H32ClF3N2O4/c1-2-3-4-6-23(17-21-9-11-22(12-10-21)32(43)38-16-15-30(40)41)31(42)29-19-24-18-26(34)13-14-28(24)39(29)27-8-5-7-25(20-27)33(35,36)37/h5,7-14,18-20,23H,2-4,6,15-17H2,1H3,(H,38,43)(H,40,41)/t23-/m1/s1.
What are the key properties of 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid?
3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid has a molecular weight of 613.08 g/mol, XLogP of 8.13, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 66846375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).