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

C30H33F3N2O5 — CID 2068589

IUPACN-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide
SMILESCOc1ccc(CCN2C(=O)[C@](NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C30H33F3N2O5/c1-18(2)40-22-12-8-20(9-13-22)26(37)34-29(30(31,32)33)25-23(16-28(3,4)17-24(25)36)35(27(29)38)15-14-19-6-10-21(39-5)11-7-19/h6-13,18H,14-17H2,1-5H3,(H,34,37)/t29-/m0/s1
InChIKeyVZUFGYLKRNQQNE-LJAQVGFWSA-N
MW558.60 g/mol
LogP5.24
Rot. Bonds8

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

N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide (PubChem CID 2068589) has the molecular formula C30H33F3N2O5 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide
PubChem CID2068589
Molecular FormulaC30H33F3N2O5
Molecular Weight558.60 g/mol
Exact Mass558.23
IUPAC NameN-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide
SMILESCOc1ccc(CCN2C(=O)[C@](NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C30H33F3N2O5/c1-18(2)40-22-12-8-20(9-13-22)26(37)34-29(30(31,32)33)25-23(16-28(3,4)17-24(25)36)35(27(29)38)15-14-19-6-10-21(39-5)11-7-19/h6-13,18H,14-17H2,1-5H3,(H,34,37)/t29-/m0/s1
InChIKeyVZUFGYLKRNQQNE-LJAQVGFWSA-N
XLogP5.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide with MolForge

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Related Compounds

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-[1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(trifluoromethyl)benzamide
CID 4978721
N-[1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide
CID 4310350
N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-4-carboxamide
CID 42578734
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-[(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-[(3R)-1-[2-(4-fluorophenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]furan-2-carboxamide
CID 2001802
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide
CID 92651801
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-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 46500704
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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of 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) is N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide is COc1ccc(CCN2C(=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-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide?
The InChIKey is VZUFGYLKRNQQNE-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H33F3N2O5/c1-18(2)40-22-12-8-20(9-13-22)26(37)34-29(30(31,32)33)25-23(16-28(3,4)17-24(25)36)35(27(29)38)15-14-19-6-10-21(39-5)11-7-19/h6-13,18H,14-17H2,1-5H3,(H,34,37)/t29-/m0/s1.
What are the key properties of N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide?
N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide has a molecular weight of 558.60 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 2068589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).