1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone

C22H23N3O6S — CID 55483657

IUPAC1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccc([N+](=O)[O-])cc43)CC2)cc1
InChIInChI=1S/C22H23N3O6S/c1-15(26)16-3-6-20(7-4-16)32(30,31)23-11-8-18(9-12-23)22(27)24-13-10-17-2-5-19(25(28)29)14-21(17)24/h2-7,14,18H,8-13H2,1H3
InChIKeyDNTBNKNEEPPGFG-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.79
Rot. Bonds5

About 1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 55483657) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID55483657
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccc([N+](=O)[O-])cc43)CC2)cc1
InChIInChI=1S/C22H23N3O6S/c1-15(26)16-3-6-20(7-4-16)32(30,31)23-11-8-18(9-12-23)22(27)24-13-10-17-2-5-19(25(28)29)14-21(17)24/h2-7,14,18H,8-13H2,1H3
InChIKeyDNTBNKNEEPPGFG-UHFFFAOYSA-N
XLogP2.79
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37161953
(6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 37159497
1-[4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 17498465
[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37161630
1-[4-[4-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
CID 20853209
4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 37162780
(5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166197392
1-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 26769945
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
(4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166216907
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
1-(cyclopropanecarbonyl)-2,3-dihydroindole-6-sulfonyl chloride
CID 54594046

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone (CID 55483657) is 1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccc([N+](=O)[O-])cc43)CC2)cc1.
What is the InChIKey of 1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is DNTBNKNEEPPGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-15(26)16-3-6-20(7-4-16)32(30,31)23-11-8-18(9-12-23)22(27)24-13-10-17-2-5-19(25(28)29)14-21(17)24/h2-7,14,18H,8-13H2,1H3.
What are the key properties of 1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 457.51 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 55483657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).