1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

C20H28N2O3S — CID 92689394

IUPAC1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H]4CCCC[C@@H]43)cc2C[C@@H]1C
InChIInChI=1S/C20H28N2O3S/c1-14-12-17-13-18(9-10-20(17)22(14)15(2)23)26(24,25)21-11-5-7-16-6-3-4-8-19(16)21/h9-10,13-14,16,19H,3-8,11-12H2,1-2H3/t14-,16-,19-/m0/s1
InChIKeyABIKTWPPGCYMDM-QOKNQOGYSA-N
MW376.52 g/mol
LogP3.33
Rot. Bonds2

About 1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 92689394) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID92689394
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H]4CCCC[C@@H]43)cc2C[C@@H]1C
InChIInChI=1S/C20H28N2O3S/c1-14-12-17-13-18(9-10-20(17)22(14)15(2)23)26(24,25)21-11-5-7-16-6-3-4-8-19(16)21/h9-10,13-14,16,19H,3-8,11-12H2,1-2H3/t14-,16-,19-/m0/s1
InChIKeyABIKTWPPGCYMDM-QOKNQOGYSA-N
XLogP3.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone with MolForge

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Related Compounds

1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 20909700
1-[(2R)-5-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 100893712
1-[5-(3-aminopiperidin-1-yl)sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119959828
1-[5-(2-cyclopropylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110871860
1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 86900571
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carboxamide
CID 55508695
1-[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 119962803
1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 98471605
(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 99721827
1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 98470015
(3S)-1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 124770008
1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 100598670

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 92689394) is 1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H]4CCCC[C@@H]43)cc2C[C@@H]1C.
What is the InChIKey of 1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is ABIKTWPPGCYMDM-QOKNQOGYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-14-12-17-13-18(9-10-20(17)22(14)15(2)23)26(24,25)21-11-5-7-16-6-3-4-8-19(16)21/h9-10,13-14,16,19H,3-8,11-12H2,1-2H3/t14-,16-,19-/m0/s1.
What are the key properties of 1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?
1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 376.52 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 92689394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).