4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

C25H21ClN2O3 — CID 24765672

IUPAC4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21ClN2O3/c1-16(18-8-10-20(11-9-18)25(30)31)27-24(29)22-7-3-5-19-12-13-28(23(19)22)15-17-4-2-6-21(26)14-17/h2-14,16H,15H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1
InChIKeyTWQIOOHEKFFYJQ-INIZCTEOSA-N
MW432.91 g/mol
LogP5.53
Rot. Bonds6

About 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 24765672) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID24765672
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21ClN2O3/c1-16(18-8-10-20(11-9-18)25(30)31)27-24(29)22-7-3-5-19-12-13-28(23(19)22)15-17-4-2-6-21(26)14-17/h2-14,16H,15H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1
InChIKeyTWQIOOHEKFFYJQ-INIZCTEOSA-N
XLogP5.53
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.53
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-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 24765672) is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is TWQIOOHEKFFYJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-16(18-8-10-20(11-9-18)25(30)31)27-24(29)22-7-3-5-19-12-13-28(23(19)22)15-17-4-2-6-21(26)14-17/h2-14,16H,15H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 432.91 g/mol, XLogP of 5.53, 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-[(3-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 24765672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).