1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

C26H32N4O4S — CID 98471605

IUPAC1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N3CCN(c4ccccc4)CC3)cc2C[C@@H]1C
InChIInChI=1S/C26H32N4O4S/c1-19-17-21-18-23(10-11-24(21)30(19)20(2)31)35(33,34)29-12-6-9-25(29)26(32)28-15-13-27(14-16-28)22-7-4-3-5-8-22/h3-5,7-8,10-11,18-19,25H,6,9,12-17H2,1-2H3/t19-,25-/m0/s1
InChIKeyOXUOCNTWHZXREM-DFBJGRDBSA-N
MW496.63 g/mol
LogP2.49
Rot. Bonds4

About 1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 98471605) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID98471605
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N3CCN(c4ccccc4)CC3)cc2C[C@@H]1C
InChIInChI=1S/C26H32N4O4S/c1-19-17-21-18-23(10-11-24(21)30(19)20(2)31)35(33,34)29-12-6-9-25(29)26(32)28-15-13-27(14-16-28)22-7-4-3-5-8-22/h3-5,7-8,10-11,18-19,25H,6,9,12-17H2,1-2H3/t19-,25-/m0/s1
InChIKeyOXUOCNTWHZXREM-DFBJGRDBSA-N
XLogP2.49
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[(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
cyclobutyl-[(2R)-2-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 92742635
1-[4-[4-[1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 93472666
1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 20910602
(2S)-1-acetyl-2-methyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydroindole-5-sulfonamide
CID 92687840
(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 99721827
1-[(2R)-5-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 93472653
1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 98470015
1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 43058845
1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 24792060

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 98471605) is 1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N3CCN(c4ccccc4)CC3)cc2C[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is OXUOCNTWHZXREM-DFBJGRDBSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-19-17-21-18-23(10-11-24(21)30(19)20(2)31)35(33,34)29-12-6-9-25(29)26(32)28-15-13-27(14-16-28)22-7-4-3-5-8-22/h3-5,7-8,10-11,18-19,25H,6,9,12-17H2,1-2H3/t19-,25-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 496.63 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 98471605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).