4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

C26H26N2O3 — CID 53323904

IUPAC4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCc1ccc(CN2CCc3cccc(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)c32)cc1
InChIInChI=1S/C26H26N2O3/c1-17-6-8-19(9-7-17)16-28-15-14-21-4-3-5-23(24(21)28)25(29)27-18(2)20-10-12-22(13-11-20)26(30)31/h3-13,18H,14-16H2,1-2H3,(H,27,29)(H,30,31)/t18-/m0/s1
InChIKeyOQEPHLRXPBNOGJ-SFHVURJKSA-N
MW414.51 g/mol
LogP4.75
Rot. Bonds6

About 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 53323904) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID53323904
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCc1ccc(CN2CCc3cccc(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)c32)cc1
InChIInChI=1S/C26H26N2O3/c1-17-6-8-19(9-7-17)16-28-15-14-21-4-3-5-23(24(21)28)25(29)27-18(2)20-10-12-22(13-11-20)26(30)31/h3-13,18H,14-16H2,1-2H3,(H,27,29)(H,30,31)/t18-/m0/s1
InChIKeyOQEPHLRXPBNOGJ-SFHVURJKSA-N
XLogP4.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 53323904) is 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is Cc1ccc(CN2CCc3cccc(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)c32)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is OQEPHLRXPBNOGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17-6-8-19(9-7-17)16-28-15-14-21-4-3-5-23(24(21)28)25(29)27-18(2)20-10-12-22(13-11-20)26(30)31/h3-13,18H,14-16H2,1-2H3,(H,27,29)(H,30,31)/t18-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 414.51 g/mol, XLogP of 4.75, 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-methylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 53323904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).