4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide

C25H27N3O5 — CID 66952445

IUPAC4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide
SMILESCOc1cc(Nc2cc(-n3c(C)cc4c3CCCC4=O)ccc2C(N)=O)cc(OC)c1OC
InChIInChI=1S/C25H27N3O5/c1-14-10-18-20(6-5-7-21(18)29)28(14)16-8-9-17(25(26)30)19(13-16)27-15-11-22(31-2)24(33-4)23(12-15)32-3/h8-13,27H,5-7H2,1-4H3,(H2,26,30)
InChIKeyCRGABWNOCHJGKX-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.17
Rot. Bonds7

About 4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide

4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide (PubChem CID 66952445) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide.

Molecular Properties

Compound Name4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide
PubChem CID66952445
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide
SMILESCOc1cc(Nc2cc(-n3c(C)cc4c3CCCC4=O)ccc2C(N)=O)cc(OC)c1OC
InChIInChI=1S/C25H27N3O5/c1-14-10-18-20(6-5-7-21(18)29)28(14)16-8-9-17(25(26)30)19(13-16)27-15-11-22(31-2)24(33-4)23(12-15)32-3/h8-13,27H,5-7H2,1-4H3,(H2,26,30)
InChIKeyCRGABWNOCHJGKX-UHFFFAOYSA-N
XLogP4.17
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.17
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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Related Compounds

2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952930
2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952809
2-(pyridin-4-ylamino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952813
2-(2-methoxypropylamino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 67270809
2-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 11856028
2-benzamido-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66953025
2-[2-(dimethylamino)ethylamino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952851
2-(2-methoxyethylamino)-4-(4-oxo-2,3,6,7-tetrahydro-1H-carbazol-9-yl)benzamide
CID 145160030
(6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one
CID 51427796
4-amino-2-(4-bromo-3-methoxyanilino)benzamide
CID 82858027
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6,7-dihydro-5H-indol-4-one
CID 10804095
2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 11854687

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide?
The IUPAC name of 4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide (CID 66952445) is 4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide.
What is the SMILES notation for 4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide?
The canonical SMILES for 4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide is COc1cc(Nc2cc(-n3c(C)cc4c3CCCC4=O)ccc2C(N)=O)cc(OC)c1OC.
What is the InChIKey of 4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide?
The InChIKey is CRGABWNOCHJGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-14-10-18-20(6-5-7-21(18)29)28(14)16-8-9-17(25(26)30)19(13-16)27-15-11-22(31-2)24(33-4)23(12-15)32-3/h8-13,27H,5-7H2,1-4H3,(H2,26,30).
What are the key properties of 4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide?
4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide has a molecular weight of 449.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide is sourced from PubChem (CID 66952445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).