4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

C26H21F3N2O3 — CID 46890659

IUPAC4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21F3N2O3/c1-16(18-7-9-20(10-8-18)25(33)34)30-24(32)22-4-2-3-19-13-14-31(23(19)22)15-17-5-11-21(12-6-17)26(27,28)29/h2-14,16H,15H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1
InChIKeyUINDZFWNNOYDTP-INIZCTEOSA-N
MW466.46 g/mol
LogP5.90
Rot. Bonds6

About 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 46890659) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID46890659
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21F3N2O3/c1-16(18-7-9-20(10-8-18)25(33)34)30-24(32)22-4-2-3-19-13-14-31(23(19)22)15-17-5-11-21(12-6-17)26(27,28)29/h2-14,16H,15H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1
InChIKeyUINDZFWNNOYDTP-INIZCTEOSA-N
XLogP5.90
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.90
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-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 46890659) is 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is UINDZFWNNOYDTP-INIZCTEOSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c1-16(18-7-9-20(10-8-18)25(33)34)30-24(32)22-4-2-3-19-13-14-31(23(19)22)15-17-5-11-21(12-6-17)26(27,28)29/h2-14,16H,15H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 466.46 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 46890659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).