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

C27H31N3O5 — CID 11856298

IUPAC2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCOc1cc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc(OC)c1OC
InChIInChI=1S/C27H31N3O5/c1-15-9-19-21(13-27(2,3)14-22(19)31)30(15)17-7-8-18(26(28)32)20(12-17)29-16-10-23(33-4)25(35-6)24(11-16)34-5/h7-12,29H,13-14H2,1-6H3,(H2,28,32)
InChIKeyONWOLFRMYZHLEQ-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.81
Rot. Bonds7

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

2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (PubChem CID 11856298) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
PubChem CID11856298
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCOc1cc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc(OC)c1OC
InChIInChI=1S/C27H31N3O5/c1-15-9-19-21(13-27(2,3)14-22(19)31)30(15)17-7-8-18(26(28)32)20(12-17)29-16-10-23(33-4)25(35-6)24(11-16)34-5/h7-12,29H,13-14H2,1-6H3,(H2,28,32)
InChIKeyONWOLFRMYZHLEQ-UHFFFAOYSA-N
XLogP4.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The IUPAC name of 2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (CID 11856298) is 2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.
What is the SMILES notation for 2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The canonical SMILES for 2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is COc1cc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The InChIKey is ONWOLFRMYZHLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-15-9-19-21(13-27(2,3)14-22(19)31)30(15)17-7-8-18(26(28)32)20(12-17)29-16-10-23(33-4)25(35-6)24(11-16)34-5/h7-12,29H,13-14H2,1-6H3,(H2,28,32).
What are the key properties of 2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide has a molecular weight of 477.56 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is sourced from PubChem (CID 11856298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).