3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid

C30H27N3O6 — CID 90302694

IUPAC3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid
SMILESCOc1cc(NC(C(=O)c2c[nH]c3ccc(CCC(=O)O)cc23)c2cc(-c3ccccc3)on2)cc(OC)c1
InChIInChI=1S/C30H27N3O6/c1-37-21-13-20(14-22(15-21)38-2)32-29(26-16-27(39-33-26)19-6-4-3-5-7-19)30(36)24-17-31-25-10-8-18(12-23(24)25)9-11-28(34)35/h3-8,10,12-17,29,31-32H,9,11H2,1-2H3,(H,34,35)
InChIKeyFJIFHCPMNKMQCR-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.89
Rot. Bonds11

About 3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid

3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid (PubChem CID 90302694) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is 3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid
PubChem CID90302694
Molecular FormulaC30H27N3O6
Molecular Weight525.56 g/mol
Exact Mass525.19
IUPAC Name3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid
SMILESCOc1cc(NC(C(=O)c2c[nH]c3ccc(CCC(=O)O)cc23)c2cc(-c3ccccc3)on2)cc(OC)c1
InChIInChI=1S/C30H27N3O6/c1-37-21-13-20(14-22(15-21)38-2)32-29(26-16-27(39-33-26)19-6-4-3-5-7-19)30(36)24-17-31-25-10-8-18(12-23(24)25)9-11-28(34)35/h3-8,10,12-17,29,31-32H,9,11H2,1-2H3,(H,34,35)
InChIKeyFJIFHCPMNKMQCR-UHFFFAOYSA-N
XLogP5.89
TPSA126.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone
CID 86729132
N-(3,5-dimethoxyphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 27285765
1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone
CID 86728918
1-(5-methoxy-1H-indol-3-yl)-2-[(2-methoxy-4-pyridinyl)amino]-2-phenylethanone
CID 86728681
2-(1H-indol-3-yl)-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-oxoacetamide
CID 16867077
N'-[2-(4-methoxyphenyl)acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide
CID 39432381
2-(furan-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone
CID 86728606
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrazolo[1,5-a]pyridin-7-ylethanone
CID 86728634
N-benzyl-2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 113208378
ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
CID 14541515
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyridin-3-ylethanone
CID 71542830
3-(5-phenyl-1,2-oxazol-3-yl)propanoic acid
CID 53414694

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid (CID 90302694) is 3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid is COc1cc(NC(C(=O)c2c[nH]c3ccc(CCC(=O)O)cc23)c2cc(-c3ccccc3)on2)cc(OC)c1.
What is the InChIKey of 3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid?
The InChIKey is FJIFHCPMNKMQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6/c1-37-21-13-20(14-22(15-21)38-2)32-29(26-16-27(39-33-26)19-6-4-3-5-7-19)30(36)24-17-31-25-10-8-18(12-23(24)25)9-11-28(34)35/h3-8,10,12-17,29,31-32H,9,11H2,1-2H3,(H,34,35).
What are the key properties of 3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid?
3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid has a molecular weight of 525.56 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid is sourced from PubChem (CID 90302694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).