1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone

C21H25N3O3S — CID 22585605

IUPAC1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCC(c4ccncc4)CC3)cc2CC1C
InChIInChI=1S/C21H25N3O3S/c1-15-13-19-14-20(3-4-21(19)24(15)16(2)25)28(26,27)23-11-7-18(8-12-23)17-5-9-22-10-6-17/h3-6,9-10,14-15,18H,7-8,11-13H2,1-2H3
InChIKeyNTRLUUOVHXYCLA-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.95
Rot. Bonds3

About 1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone

1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 22585605) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID22585605
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCC(c4ccncc4)CC3)cc2CC1C
InChIInChI=1S/C21H25N3O3S/c1-15-13-19-14-20(3-4-21(19)24(15)16(2)25)28(26,27)23-11-7-18(8-12-23)17-5-9-22-10-6-17/h3-6,9-10,14-15,18H,7-8,11-13H2,1-2H3
InChIKeyNTRLUUOVHXYCLA-UHFFFAOYSA-N
XLogP2.95
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone with MolForge

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Related Compounds

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-[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
1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 119992800
1-[5-(3-aminopiperidin-1-yl)sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119959828
1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119992799
1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 92687748
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20901921
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]-N-(2,5-dimethylphenyl)piperidine-4-carboxamide
CID 20901905

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 22585605) is 1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2ccc(S(=O)(=O)N3CCC(c4ccncc4)CC3)cc2CC1C.
What is the InChIKey of 1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is NTRLUUOVHXYCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15-13-19-14-20(3-4-21(19)24(15)16(2)25)28(26,27)23-11-7-18(8-12-23)17-5-9-22-10-6-17/h3-6,9-10,14-15,18H,7-8,11-13H2,1-2H3.
What are the key properties of 1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 399.52 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 22585605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).