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

C28H25F3N2O3 — CID 155390681

IUPAC4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid
SMILESCCn1cc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C28H25F3N2O3/c1-3-33-16-23(26(34)32-17(2)19-9-11-20(12-10-19)27(35)36)25-21(5-4-6-24(25)33)15-18-7-13-22(14-8-18)28(29,30)31/h4-14,16-17H,3,15H2,1-2H3,(H,32,34)(H,35,36)/t17-/m0/s1
InChIKeyOYCYMJUZLJMWJL-KRWDZBQOSA-N
MW494.51 g/mol
LogP6.46
Rot. Bonds7

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

4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155390681) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID155390681
Molecular FormulaC28H25F3N2O3
Molecular Weight494.51 g/mol
Exact Mass494.18
IUPAC Name4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid
SMILESCCn1cc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C28H25F3N2O3/c1-3-33-16-23(26(34)32-17(2)19-9-11-20(12-10-19)27(35)36)25-21(5-4-6-24(25)33)15-18-7-13-22(14-8-18)28(29,30)31/h4-14,16-17H,3,15H2,1-2H3,(H,32,34)(H,35,36)/t17-/m0/s1
InChIKeyOYCYMJUZLJMWJL-KRWDZBQOSA-N
XLogP6.46
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid (CID 155390681) is 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid is CCn1cc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is OYCYMJUZLJMWJL-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c1-3-33-16-23(26(34)32-17(2)19-9-11-20(12-10-19)27(35)36)25-21(5-4-6-24(25)33)15-18-7-13-22(14-8-18)28(29,30)31/h4-14,16-17H,3,15H2,1-2H3,(H,32,34)(H,35,36)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 494.51 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155390681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).