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

C29H31F3N2O5 — CID 4612713

IUPACN-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide
SMILESCOc1ccc(CN2C(=O)C(NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C29H31F3N2O5/c1-17(2)39-21-12-8-19(9-13-21)25(36)33-28(29(30,31)32)24-22(14-27(3,4)15-23(24)35)34(26(28)37)16-18-6-10-20(38-5)11-7-18/h6-13,17H,14-16H2,1-5H3,(H,33,36)
InChIKeyRAGRNIKIVXKYDR-UHFFFAOYSA-N
MW544.57 g/mol
LogP5.20
Rot. Bonds7

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

N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide (PubChem CID 4612713) has the molecular formula C29H31F3N2O5 and a molecular weight of 544.57 g/mol. Its IUPAC name is N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide
PubChem CID4612713
Molecular FormulaC29H31F3N2O5
Molecular Weight544.57 g/mol
Exact Mass544.22
IUPAC NameN-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide
SMILESCOc1ccc(CN2C(=O)C(NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C29H31F3N2O5/c1-17(2)39-21-12-8-19(9-13-21)25(36)33-28(29(30,31)32)24-22(14-27(3,4)15-23(24)35)34(26(28)37)16-18-6-10-20(38-5)11-7-18/h6-13,17H,14-16H2,1-5H3,(H,33,36)
InChIKeyRAGRNIKIVXKYDR-UHFFFAOYSA-N
XLogP5.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide
CID 2068589
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide
CID 92651801
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-[1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(trifluoromethyl)benzamide
CID 4978721
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-[(3S)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-phenylpropanamide
CID 2222331
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-phenylpropanamide
CID 2222332
N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide
CID 4310350
N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 4917329
N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide
CID 40783262
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]thiophene-2-carboxamide
CID 2223493

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide (CID 4612713) is N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide is COc1ccc(CN2C(=O)C(NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1.
What is the InChIKey of N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide?
The InChIKey is RAGRNIKIVXKYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O5/c1-17(2)39-21-12-8-19(9-13-21)25(36)33-28(29(30,31)32)24-22(14-27(3,4)15-23(24)35)34(26(28)37)16-18-6-10-20(38-5)11-7-18/h6-13,17H,14-16H2,1-5H3,(H,33,36).
What are the key properties of N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide?
N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide has a molecular weight of 544.57 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 4612713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).