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

C31H27N3O3 — CID 175112191

IUPAC4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(Nc2cccc(-c3ccccc3)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H27N3O3/c1-20(21-15-17-23(18-16-21)31(36)37)32-30(35)29-28(26-13-6-7-14-27(26)34(29)2)33-25-12-8-11-24(19-25)22-9-4-3-5-10-22/h3-20,33H,1-2H3,(H,32,35)(H,36,37)/t20-/m0/s1
InChIKeyMMTBDCGZSWMPEV-FQEVSTJZSA-N
MW489.58 g/mol
LogP6.78
Rot. Bonds7

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

4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 175112191) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID175112191
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(Nc2cccc(-c3ccccc3)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H27N3O3/c1-20(21-15-17-23(18-16-21)31(36)37)32-30(35)29-28(26-13-6-7-14-27(26)34(29)2)33-25-12-8-11-24(19-25)22-9-4-3-5-10-22/h3-20,33H,1-2H3,(H,32,35)(H,36,37)/t20-/m0/s1
InChIKeyMMTBDCGZSWMPEV-FQEVSTJZSA-N
XLogP6.78
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid (CID 175112191) is 4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(Nc2cccc(-c3ccccc3)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is MMTBDCGZSWMPEV-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-20(21-15-17-23(18-16-21)31(36)37)32-30(35)29-28(26-13-6-7-14-27(26)34(29)2)33-25-12-8-11-24(19-25)22-9-4-3-5-10-22/h3-20,33H,1-2H3,(H,32,35)(H,36,37)/t20-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 489.58 g/mol, XLogP of 6.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-methyl-3-(3-phenylanilino)indole-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175112191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).