4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid

C26H22F3N3O3 — CID 175353078

IUPAC4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(Nc2ccc(C(F)(F)F)cc2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22F3N3O3/c1-15(16-7-9-17(10-8-16)25(34)35)30-24(33)23-22(20-5-3-4-6-21(20)32(23)2)31-19-13-11-18(12-14-19)26(27,28)29/h3-15,31H,1-2H3,(H,30,33)(H,34,35)
InChIKeyBPNWKHVJERWBIT-UHFFFAOYSA-N
MW481.47 g/mol
LogP6.13
Rot. Bonds6

About 4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid

4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 175353078) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID175353078
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(Nc2ccc(C(F)(F)F)cc2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22F3N3O3/c1-15(16-7-9-17(10-8-16)25(34)35)30-24(33)23-22(20-5-3-4-6-21(20)32(23)2)31-19-13-11-18(12-14-19)26(27,28)29/h3-15,31H,1-2H3,(H,30,33)(H,34,35)
InChIKeyBPNWKHVJERWBIT-UHFFFAOYSA-N
XLogP6.13
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid (CID 175353078) is 4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1c(Nc2ccc(C(F)(F)F)cc2)c2ccccc2n1C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BPNWKHVJERWBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-15(16-7-9-17(10-8-16)25(34)35)30-24(33)23-22(20-5-3-4-6-21(20)32(23)2)31-19-13-11-18(12-14-19)26(27,28)29/h3-15,31H,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 481.47 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-methyl-3-[4-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175353078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).