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

IUPAC4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCOc1ccc(COc2cc(-c3cccc(N4Cc5ccc(C#N)cc5C4=O)c3C)c3c(C)c(C)[nH]c3c2C(N)=O)cc1
InChIInChI=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)
InChIKeyAXNIVKBGYFUPIW-UHFFFAOYSA-N
MW570.65 g/mol
LogP6.48
Rot. Bonds7

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 Name4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide
PubChem CID121294008
Molecular FormulaC35H30N4O4
Molecular Weight570.65 g/mol
Exact Mass570.23
IUPAC Name4-[3-(5-cyano-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCOc1ccc(COc2cc(-c3cccc(N4Cc5ccc(C#N)cc5C4=O)c3C)c3c(C)c(C)[nH]c3c2C(N)=O)cc1
InChIInChI=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)
InChIKeyAXNIVKBGYFUPIW-UHFFFAOYSA-N
XLogP6.48
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).