methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate

C31H27N3O3 — CID 58307098

IUPACmethyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2nccc3ccn(Cc4ccc(-c5ccccc5)cc4)c23)cc1
InChIInChI=1S/C31H27N3O3/c1-21(23-12-14-27(15-13-23)31(36)37-2)33-30(35)28-29-26(16-18-32-28)17-19-34(29)20-22-8-10-25(11-9-22)24-6-4-3-5-7-24/h3-19,21H,20H2,1-2H3,(H,33,35)/t21-/m0/s1
InChIKeyUXOUSJZDJIHIRH-NRFANRHFSA-N
MW489.58 g/mol
LogP6.03
Rot. Bonds7

About methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate (PubChem CID 58307098) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate
PubChem CID58307098
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Namemethyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2nccc3ccn(Cc4ccc(-c5ccccc5)cc4)c23)cc1
InChIInChI=1S/C31H27N3O3/c1-21(23-12-14-27(15-13-23)31(36)37-2)33-30(35)28-29-26(16-18-32-28)17-19-34(29)20-22-8-10-25(11-9-22)24-6-4-3-5-7-24/h3-19,21H,20H2,1-2H3,(H,33,35)/t21-/m0/s1
InChIKeyUXOUSJZDJIHIRH-NRFANRHFSA-N
XLogP6.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide
CID 88984558
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
CID 58306581
4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772858
ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate
CID 143564486
methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate
CID 58306561
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbenzamide
CID 977346
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 175932813
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate
CID 70804804
4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58307075
4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306765

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate (CID 58307098) is methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2nccc3ccn(Cc4ccc(-c5ccccc5)cc4)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is UXOUSJZDJIHIRH-NRFANRHFSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-21(23-12-14-27(15-13-23)31(36)37-2)33-30(35)28-29-26(16-18-32-28)17-19-34(29)20-22-8-10-25(11-9-22)24-6-4-3-5-7-24/h3-19,21H,20H2,1-2H3,(H,33,35)/t21-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 489.58 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 58307098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).