4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid

C27H21F3N2O4 — CID 58297676

IUPAC4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(C(F)(F)F)cc3)C(=O)C4)CC2)cc1
InChIInChI=1S/C27H21F3N2O4/c28-27(29,30)20-8-4-16(5-9-20)15-32-22(33)14-18-2-1-3-21(23(18)32)24(34)31-26(12-13-26)19-10-6-17(7-11-19)25(35)36/h1-11H,12-15H2,(H,31,34)(H,35,36)
InChIKeyPUPKTJRMGVPZQZ-UHFFFAOYSA-N
MW494.47 g/mol
LogP4.91
Rot. Bonds6

About 4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 58297676) has the molecular formula C27H21F3N2O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is 4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID58297676
Molecular FormulaC27H21F3N2O4
Molecular Weight494.47 g/mol
Exact Mass494.15
IUPAC Name4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(C(F)(F)F)cc3)C(=O)C4)CC2)cc1
InChIInChI=1S/C27H21F3N2O4/c28-27(29,30)20-8-4-16(5-9-20)15-32-22(33)14-18-2-1-3-21(23(18)32)24(34)31-26(12-13-26)19-10-6-17(7-11-19)25(35)36/h1-11H,12-15H2,(H,31,34)(H,35,36)
InChIKeyPUPKTJRMGVPZQZ-UHFFFAOYSA-N
XLogP4.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 58297676) is 4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(C(F)(F)F)cc3)C(=O)C4)CC2)cc1.
What is the InChIKey of 4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is PUPKTJRMGVPZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O4/c28-27(29,30)20-8-4-16(5-9-20)15-32-22(33)14-18-2-1-3-21(23(18)32)24(34)31-26(12-13-26)19-10-6-17(7-11-19)25(35)36/h1-11H,12-15H2,(H,31,34)(H,35,36).
What are the key properties of 4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 494.47 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 58297676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).