4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

C28H23N3O4 — CID 58307075

IUPAC4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3coc(-c4ccccc4)n3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23N3O4/c1-18(19-10-12-22(13-11-19)28(33)34)29-26(32)24-9-5-8-20-14-15-31(25(20)24)16-23-17-35-27(30-23)21-6-3-2-4-7-21/h2-15,17-18H,16H2,1H3,(H,29,32)(H,33,34)/t18-/m0/s1
InChIKeyWXHZEDLRSKVGKO-SFHVURJKSA-N
MW465.51 g/mol
LogP5.53
Rot. Bonds7

About 4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58307075) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID58307075
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3coc(-c4ccccc4)n3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23N3O4/c1-18(19-10-12-22(13-11-19)28(33)34)29-26(32)24-9-5-8-20-14-15-31(25(20)24)16-23-17-35-27(30-23)21-6-3-2-4-7-21/h2-15,17-18H,16H2,1H3,(H,29,32)(H,33,34)/t18-/m0/s1
InChIKeyWXHZEDLRSKVGKO-SFHVURJKSA-N
XLogP5.53
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-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

Related Compounds

4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306765
4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid
CID 143893754
N-(1-phenylethyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51261759
4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid
CID 58306544
ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate
CID 143564486
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125332
4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772858
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773116
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide
CID 88980181
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 175932813
4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771428

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 58307075) is 4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2ccn(Cc3coc(-c4ccccc4)n3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is WXHZEDLRSKVGKO-SFHVURJKSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-18(19-10-12-22(13-11-19)28(33)34)29-26(32)24-9-5-8-20-14-15-31(25(20)24)16-23-17-35-27(30-23)21-6-3-2-4-7-21/h2-15,17-18H,16H2,1H3,(H,29,32)(H,33,34)/t18-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 465.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58307075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).