N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide

C29H31F3N2O7 — CID 4917329

IUPACN-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2(C(F)(F)F)C(=O)N(Cc3cccc(OC)c3OC)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C29H31F3N2O7/c1-27(2)13-18-23(19(35)14-27)28(29(30,31)32,33-25(36)16-10-11-20(38-3)22(12-16)40-5)26(37)34(18)15-17-8-7-9-21(39-4)24(17)41-6/h7-12H,13-15H2,1-6H3,(H,33,36)
InChIKeyUMCDNDOGPXUODZ-UHFFFAOYSA-N
MW576.57 g/mol
LogP4.44
Rot. Bonds8

About N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide

N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide (PubChem CID 4917329) has the molecular formula C29H31F3N2O7 and a molecular weight of 576.57 g/mol. Its IUPAC name is N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
PubChem CID4917329
Molecular FormulaC29H31F3N2O7
Molecular Weight576.57 g/mol
Exact Mass576.21
IUPAC NameN-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2(C(F)(F)F)C(=O)N(Cc3cccc(OC)c3OC)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C29H31F3N2O7/c1-27(2)13-18-23(19(35)14-27)28(29(30,31)32,33-25(36)16-10-11-20(38-3)22(12-16)40-5)26(37)34(18)15-17-8-7-9-21(39-4)24(17)41-6/h7-12H,13-15H2,1-6H3,(H,33,36)
InChIKeyUMCDNDOGPXUODZ-UHFFFAOYSA-N
XLogP4.44
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 46500704
N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 98153396
N-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide
CID 2068940
N-[6,6-dimethyl-2,4-dioxo-1-phenyl-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 46500693
N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide
CID 4983465
N-[(3R)-6,6-dimethyl-2,4-dioxo-1-[[(2R)-oxolan-2-yl]methyl]-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 92651743
N-[(3S)-6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 92651732
N-[1-[(2-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]furan-2-carboxamide
CID 5211928
N-[6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4,5-trimethoxybenzamide
CID 46500732
N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide
CID 4612713
N-[(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-2,2-dimethylpropanamide
CID 2217179
N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide
CID 3956045

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide (CID 4917329) is N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC2(C(F)(F)F)C(=O)N(Cc3cccc(OC)c3OC)C3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide?
The InChIKey is UMCDNDOGPXUODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O7/c1-27(2)13-18-23(19(35)14-27)28(29(30,31)32,33-25(36)16-10-11-20(38-3)22(12-16)40-5)26(37)34(18)15-17-8-7-9-21(39-4)24(17)41-6/h7-12H,13-15H2,1-6H3,(H,33,36).
What are the key properties of N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide?
N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide has a molecular weight of 576.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4917329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).