1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

C23H33N3O4S — CID 98470015

IUPAC1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCC(C)CC4)C3)cc2C[C@H]1C
InChIInChI=1S/C23H33N3O4S/c1-16-8-11-24(12-9-16)23(28)19-5-4-10-25(15-19)31(29,30)21-6-7-22-20(14-21)13-17(2)26(22)18(3)27/h6-7,14,16-17,19H,4-5,8-13,15H2,1-3H3/t17-,19+/m1/s1
InChIKeyKLFUZVYRCOFPAB-MJGOQNOKSA-N
MW447.60 g/mol
LogP2.64
Rot. Bonds3

About 1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 98470015) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID98470015
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCC(C)CC4)C3)cc2C[C@H]1C
InChIInChI=1S/C23H33N3O4S/c1-16-8-11-24(12-9-16)23(28)19-5-4-10-25(15-19)31(29,30)21-6-7-22-20(14-21)13-17(2)26(22)18(3)27/h6-7,14,16-17,19H,4-5,8-13,15H2,1-3H3/t17-,19+/m1/s1
InChIKeyKLFUZVYRCOFPAB-MJGOQNOKSA-N
XLogP2.64
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[5-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 20902166
1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 86900571
1-[5-(3-aminopiperidin-1-yl)sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119959828
(3S)-1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 124770008
cyclopropyl-[(2R)-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 124770097
cyclopropyl-[(2R)-2-methyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 99731198
(3R)-1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 92687756
1-[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 119962803
(3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 100892879
1-acetyl-2-methyl-N-[[4-(4-methylpiperidine-1-carbonyl)cyclohexyl]methyl]-2,3-dihydroindole-5-sulfonamide
CID 20903291
(3R)-N-cyclohexyl-1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-3-carboxamide
CID 92688064
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 98470015) is 1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCC(C)CC4)C3)cc2C[C@H]1C.
What is the InChIKey of 1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is KLFUZVYRCOFPAB-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-16-8-11-24(12-9-16)23(28)19-5-4-10-25(15-19)31(29,30)21-6-7-22-20(14-21)13-17(2)26(22)18(3)27/h6-7,14,16-17,19H,4-5,8-13,15H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 447.60 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 98470015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).