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

C31H28N2O3 — CID 53317509

IUPAC4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2c1N(Cc1ccc(-c3ccccc3)cc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H28N2O3/c1-21(23-14-16-27(17-15-23)31(35)36)32-30(34)28-9-5-8-26-18-19-33(29(26)28)20-22-10-12-25(13-11-22)24-6-3-2-4-7-24/h2-17,21H,18-20H2,1H3,(H,32,34)(H,35,36)/t21-/m0/s1
InChIKeyRGSCLDCNFKGSGO-NRFANRHFSA-N
MW476.58 g/mol
LogP6.11
Rot. Bonds7

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

4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 53317509) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID53317509
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2c1N(Cc1ccc(-c3ccccc3)cc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H28N2O3/c1-21(23-14-16-27(17-15-23)31(35)36)32-30(34)28-9-5-8-26-18-19-33(29(26)28)20-22-10-12-25(13-11-22)24-6-3-2-4-7-24/h2-17,21H,18-20H2,1H3,(H,32,34)(H,35,36)/t21-/m0/s1
InChIKeyRGSCLDCNFKGSGO-NRFANRHFSA-N
XLogP6.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.11
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-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 53317509) is 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(-c3ccccc3)cc1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is RGSCLDCNFKGSGO-NRFANRHFSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-21(23-14-16-27(17-15-23)31(35)36)32-30(34)28-9-5-8-26-18-19-33(29(26)28)20-22-10-12-25(13-11-22)24-6-3-2-4-7-24/h2-17,21H,18-20H2,1H3,(H,32,34)(H,35,36)/t21-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 476.58 g/mol, XLogP of 6.11, 7 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-phenylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 53317509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).