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

C24H19ClN2O3S — CID 24765865

IUPAC4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2[nH]cc(Sc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-14(15-8-10-16(11-9-15)24(29)30)27-23(28)19-6-3-7-20-22(19)21(13-26-20)31-18-5-2-4-17(25)12-18/h2-14,26H,1H3,(H,27,28)(H,29,30)/t14-/m0/s1
InChIKeyPSDDQKMOQJYIBB-AWEZNQCLSA-N
MW450.95 g/mol
LogP6.16
Rot. Bonds6

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

4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 24765865) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID24765865
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Name4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2[nH]cc(Sc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-14(15-8-10-16(11-9-15)24(29)30)27-23(28)19-6-3-7-20-22(19)21(13-26-20)31-18-5-2-4-17(25)12-18/h2-14,26H,1H3,(H,27,28)(H,29,30)/t14-/m0/s1
InChIKeyPSDDQKMOQJYIBB-AWEZNQCLSA-N
XLogP6.16
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773242
4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905391
2-[1-(4-chlorophenyl)ethylcarbamoyl]benzoic acid
CID 43399735
2-(3-chlorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2951148
4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 11510286
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 25443183
4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 73016543
4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
CID 69346846
2-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751519
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751520
2-[2,6-bis(1-phenylethylcarbamoyl)phenyl]-1-N,3-N-bis(1-phenylethyl)benzene-1,3-dicarboxamide
CID 570721
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid (CID 24765865) is 4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2[nH]cc(Sc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is PSDDQKMOQJYIBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-14(15-8-10-16(11-9-15)24(29)30)27-23(28)19-6-3-7-20-22(19)21(13-26-20)31-18-5-2-4-17(25)12-18/h2-14,26H,1H3,(H,27,28)(H,29,30)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 450.95 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[3-(3-chlorophenyl)sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 24765865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).