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

C25H18ClF3N2O3 — CID 58306497

IUPAC4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C25H18ClF3N2O3/c26-20-7-3-16(4-8-20)14-31-10-9-18-11-19(25(27,28)29)12-21(22(18)31)23(32)30-13-15-1-5-17(6-2-15)24(33)34/h1-12H,13-14H2,(H,30,32)(H,33,34)
InChIKeyMPCFNFWOPYMABD-UHFFFAOYSA-N
MW486.88 g/mol
LogP5.99
Rot. Bonds6

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

4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 58306497) has the molecular formula C25H18ClF3N2O3 and a molecular weight of 486.88 g/mol. Its IUPAC name is 4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID58306497
Molecular FormulaC25H18ClF3N2O3
Molecular Weight486.88 g/mol
Exact Mass486.10
IUPAC Name4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C25H18ClF3N2O3/c26-20-7-3-16(4-8-20)14-31-10-9-18-11-19(25(27,28)29)12-21(22(18)31)23(32)30-13-15-1-5-17(6-2-15)24(33)34/h1-12H,13-14H2,(H,30,32)(H,33,34)
InChIKeyMPCFNFWOPYMABD-UHFFFAOYSA-N
XLogP5.99
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid (CID 58306497) is 4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of 4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is MPCFNFWOPYMABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O3/c26-20-7-3-16(4-8-20)14-31-10-9-18-11-19(25(27,28)29)12-21(22(18)31)23(32)30-13-15-1-5-17(6-2-15)24(33)34/h1-12H,13-14H2,(H,30,32)(H,33,34).
What are the key properties of 4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 486.88 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58306497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).