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

C25H27N3O4 — CID 66952809

IUPAC2-(3-hydroxy-4-methoxyanilino)-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)cc1O
InChIInChI=1S/C25H27N3O4/c1-14-9-18-20(12-25(2,3)13-22(18)30)28(14)16-6-7-17(24(26)31)19(11-16)27-15-5-8-23(32-4)21(29)10-15/h5-11,27,29H,12-13H2,1-4H3,(H2,26,31)
InChIKeyFGZGSDUBRTVJCU-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.50
Rot. Bonds5

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

2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (PubChem CID 66952809) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.

Molecular Properties

Compound Name2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
PubChem CID66952809
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-(3-hydroxy-4-methoxyanilino)-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)cc1O
InChIInChI=1S/C25H27N3O4/c1-14-9-18-20(12-25(2,3)13-22(18)30)28(14)16-6-7-17(24(26)31)19(11-16)27-15-5-8-23(32-4)21(29)10-15/h5-11,27,29H,12-13H2,1-4H3,(H2,26,31)
InChIKeyFGZGSDUBRTVJCU-UHFFFAOYSA-N
XLogP4.50
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4,5-Trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
CID 11856298
2-(3,4,5-Trimethoxyanilino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 11853912
2-(4-Methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 11856023
4-(6,6-Dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide
CID 44190573
4-(3-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide
CID 11855209
2-(3-Fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952604
2-(2-Fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952900
2-[4-(Trifluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952974
2-[4-(Difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66953048
2-[3-[3-(Dimethylamino)propoxy]-4-methoxyanilino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 66953072
1-[5-(2-Aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone
CID 155809164
1-(2H-1,3-benzodioxol-5-yl)-2,6,6-trimethyl-4,5,6,7-tetrahydro-1H-indol-4-one
CID 4519627

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The IUPAC name of 2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (CID 66952809) is 2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.
What is the SMILES notation for 2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The canonical SMILES for 2-(3-hydroxy-4-methoxyanilino)-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)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The InChIKey is FGZGSDUBRTVJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-14-9-18-20(12-25(2,3)13-22(18)30)28(14)16-6-7-17(24(26)31)19(11-16)27-15-5-8-23(32-4)21(29)10-15/h5-11,27,29H,12-13H2,1-4H3,(H2,26,31).
What are the key properties of 2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide has a molecular weight of 433.51 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is sourced from PubChem (CID 66952809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).