4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid

C27H20ClF3N2O3 — CID 25002382

IUPAC4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIInChI=1S/C27H20ClF3N2O3/c28-21-13-18-9-12-33(15-16-1-5-20(6-2-16)27(29,30)31)23(18)22(14-21)24(34)32-26(10-11-26)19-7-3-17(4-8-19)25(35)36/h1-9,12-14H,10-11,15H2,(H,32,34)(H,35,36)
InChIKeyIFKQAJFRAOXFQO-UHFFFAOYSA-N
MW512.92 g/mol
LogP6.48
Rot. Bonds6

About 4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 25002382) has the molecular formula C27H20ClF3N2O3 and a molecular weight of 512.92 g/mol. Its IUPAC name is 4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID25002382
Molecular FormulaC27H20ClF3N2O3
Molecular Weight512.92 g/mol
Exact Mass512.11
IUPAC Name4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIInChI=1S/C27H20ClF3N2O3/c28-21-13-18-9-12-33(15-16-1-5-20(6-2-16)27(29,30)31)23(18)22(14-21)24(34)32-26(10-11-26)19-7-3-17(4-8-19)25(35)36/h1-9,12-14H,10-11,15H2,(H,32,34)(H,35,36)
InChIKeyIFKQAJFRAOXFQO-UHFFFAOYSA-N
XLogP6.48
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 25002382) is 4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1.
What is the InChIKey of 4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is IFKQAJFRAOXFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N2O3/c28-21-13-18-9-12-33(15-16-1-5-20(6-2-16)27(29,30)31)23(18)22(14-21)24(34)32-26(10-11-26)19-7-3-17(4-8-19)25(35)36/h1-9,12-14H,10-11,15H2,(H,32,34)(H,35,36).
What are the key properties of 4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 512.92 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 25002382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).