1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone

C19H29N3O4S — CID 100598670

IUPAC1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCN(C[C@H](C)O)C[C@H]3C)cc2C[C@@H]1C
InChIInChI=1S/C19H29N3O4S/c1-13-9-17-10-18(5-6-19(17)22(13)16(4)24)27(25,26)21-8-7-20(11-14(21)2)12-15(3)23/h5-6,10,13-15,23H,7-9,11-12H2,1-4H3/t13-,14+,15-/m0/s1
InChIKeyPMUAFUJGOOEPTA-ZNMIVQPWSA-N
MW395.53 g/mol
LogP1.06
Rot. Bonds4

About 1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone

1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 100598670) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID100598670
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCN(C[C@H](C)O)C[C@H]3C)cc2C[C@@H]1C
InChIInChI=1S/C19H29N3O4S/c1-13-9-17-10-18(5-6-19(17)22(13)16(4)24)27(25,26)21-8-7-20(11-14(21)2)12-15(3)23/h5-6,10,13-15,23H,7-9,11-12H2,1-4H3/t13-,14+,15-/m0/s1
InChIKeyPMUAFUJGOOEPTA-ZNMIVQPWSA-N
XLogP1.06
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-5-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 100899783
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-[(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
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
2-[4-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55508351
1-[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 119962803
(2S)-1-[(3S)-4-(furan-2-ylsulfonyl)-3-methylpiperazin-1-yl]propan-2-ol
CID 100909732
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carboxamide
CID 55508695
1-[5-(3-aminopiperidin-1-yl)sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119959828
1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 52517011
1-acetyl-N-(1-aminopropan-2-yl)-N,2-dimethyl-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 119982855
1-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 20909681

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 100598670) is 1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2ccc(S(=O)(=O)N3CCN(C[C@H](C)O)C[C@H]3C)cc2C[C@@H]1C.
What is the InChIKey of 1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is PMUAFUJGOOEPTA-ZNMIVQPWSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-13-9-17-10-18(5-6-19(17)22(13)16(4)24)27(25,26)21-8-7-20(11-14(21)2)12-15(3)23/h5-6,10,13-15,23H,7-9,11-12H2,1-4H3/t13-,14+,15-/m0/s1.
What are the key properties of 1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?
1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 395.53 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 100598670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).