[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C23H28N2O7S — CID 55423003

IUPAC[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cc1OC
InChIInChI=1S/C23H28N2O7S/c1-14-10-18-12-17(7-8-19(18)25(14)33(5,28)29)23(27)32-15(2)22(26)24-13-16-6-9-20(30-3)21(11-16)31-4/h6-9,11-12,14-15H,10,13H2,1-5H3,(H,24,26)
InChIKeyCTOPSFCAAYAHRI-UHFFFAOYSA-N
MW476.55 g/mol
LogP2.28
Rot. Bonds8

About [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55423003) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55423003
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cc1OC
InChIInChI=1S/C23H28N2O7S/c1-14-10-18-12-17(7-8-19(18)25(14)33(5,28)29)23(27)32-15(2)22(26)24-13-16-6-9-20(30-3)21(11-16)31-4/h6-9,11-12,14-15H,10,13H2,1-5H3,(H,24,26)
InChIKeyCTOPSFCAAYAHRI-UHFFFAOYSA-N
XLogP2.28
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55423050
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993066
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064331
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993127
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064306
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 16562030
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46544610
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
CID 55441673
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993122
N-[(2-methoxynaphthalen-1-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55567472

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 55423003) is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is COc1ccc(CNC(=O)C(C)OC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cc1OC.
What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is CTOPSFCAAYAHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-14-10-18-12-17(7-8-19(18)25(14)33(5,28)29)23(27)32-15(2)22(26)24-13-16-6-9-20(30-3)21(11-16)31-4/h6-9,11-12,14-15H,10,13H2,1-5H3,(H,24,26).
What are the key properties of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55423003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).