4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide

C35H30N4O4 — CID 121294008

About 4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide

4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide (PubChem CID 121294008) has the molecular formula C35H30N4O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is 4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide
• PubChem CID: 121294008
• Molecular Formula: C35H30N4O4
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.23
• IUPAC Name: 4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide
• SMILES: COc1ccc(COc2cc(-c3cccc(N4Cc5ccc(C#N)cc5C4=O)c3C)c3c(C)c(C)[nH]c3c2C(N)=O)cc1
• InChI: InChI=1S/C35H30N4O4/c1-19-21(3)38-33-31(19)28(15-30(32(33)34(37)40)43-18-22-9-12-25(42-4)13-10-22)26-6-5-7-29(20(26)2)39-17-24-11-8-23(16-36)14-27(24)35(39)41/h5-15,38H,17-18H2,1-4H3,(H2,37,40)
• InChIKey: AXNIVKBGYFUPIW-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 121.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide?

The IUPAC name of 4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide (CID 121294008) is 4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide.

What is the SMILES notation for 4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide?

The canonical SMILES for 4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide is COc1ccc(COc2cc(-c3cccc(N4Cc5ccc(C#N)cc5C4=O)c3C)c3c(C)c(C)[nH]c3c2C(N)=O)cc1.

What is the InChIKey of 4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide?

The InChIKey is AXNIVKBGYFUPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O4/c1-19-21(3)38-33-31(19)28(15-30(32(33)34(37)40)43-18-22-9-12-25(42-4)13-10-22)26-6-5-7-29(20(26)2)39-17-24-11-8-23(16-36)14-27(24)35(39)41/h5-15,38H,17-18H2,1-4H3,(H2,37,40).

What are the key properties of 4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide?

4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide has a molecular weight of 570.65 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide is sourced from PubChem (CID 121294008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).