(5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone

C21H23N3O5S — CID 166197392

IUPAC(5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc2c(c1)CCN2C(=O)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H23N3O5S/c1-15-4-9-20-16(13-15)10-12-23(20)21(25)17-3-2-11-22(14-17)30(28,29)19-7-5-18(6-8-19)24(26)27/h4-9,13,17H,2-3,10-12,14H2,1H3
InChIKeyICUBWESEUWOYBV-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.89
Rot. Bonds4

About (5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone

(5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 166197392) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is (5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID166197392
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name(5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc2c(c1)CCN2C(=O)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H23N3O5S/c1-15-4-9-20-16(13-15)10-12-23(20)21(25)17-3-2-11-22(14-17)30(28,29)19-7-5-18(6-8-19)24(26)27/h4-9,13,17H,2-3,10-12,14H2,1H3
InChIKeyICUBWESEUWOYBV-UHFFFAOYSA-N
XLogP2.89
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166216907
1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 133168267
(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166194281
[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 39894254
[(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 6550021
N,N-dimethyl-1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]-2,3-dihydroindole-5-sulfonamide
CID 95118968
(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156272
cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 20853258
cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 20853279
1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 55483657
3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119351477
[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 1090398

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone (CID 166197392) is (5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone is Cc1ccc2c(c1)CCN2C(=O)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is ICUBWESEUWOYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-15-4-9-20-16(13-15)10-12-23(20)21(25)17-3-2-11-22(14-17)30(28,29)19-7-5-18(6-8-19)24(26)27/h4-9,13,17H,2-3,10-12,14H2,1H3.
What are the key properties of (5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
(5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 429.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 166197392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).