2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide

C26H29N3O4 — CID 66952930

IUPAC2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCOc1ccc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc1OC
InChIInChI=1S/C26H29N3O4/c1-15-10-19-21(13-26(2,3)14-22(19)30)29(15)17-7-8-18(25(27)31)20(12-17)28-16-6-9-23(32-4)24(11-16)33-5/h6-12,28H,13-14H2,1-5H3,(H2,27,31)
InChIKeyXVIISVCDGZMAJE-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.80
Rot. Bonds6

About 2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide

2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (PubChem CID 66952930) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
PubChem CID66952930
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCOc1ccc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc1OC
InChIInChI=1S/C26H29N3O4/c1-15-10-19-21(13-26(2,3)14-22(19)30)29(15)17-7-8-18(25(27)31)20(12-17)28-16-6-9-23(32-4)24(11-16)33-5/h6-12,28H,13-14H2,1-5H3,(H2,27,31)
InChIKeyXVIISVCDGZMAJE-UHFFFAOYSA-N
XLogP4.80
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The IUPAC name of 2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (CID 66952930) is 2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is COc1ccc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The InChIKey is XVIISVCDGZMAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-15-10-19-21(13-26(2,3)14-22(19)30)29(15)17-7-8-18(25(27)31)20(12-17)28-16-6-9-23(32-4)24(11-16)33-5/h6-12,28H,13-14H2,1-5H3,(H2,27,31).
What are the key properties of 2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide has a molecular weight of 447.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is sourced from PubChem (CID 66952930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).