(6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone

C21H20F3N3O6S — CID 37159497

IUPAC(6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H20F3N3O6S/c22-21(23,24)33-17-2-1-3-18(13-17)34(31,32)25-9-6-15(7-10-25)20(28)26-11-8-14-4-5-16(27(29)30)12-19(14)26/h1-5,12-13,15H,6-11H2
InChIKeyWIRKHLZXIOHJEY-UHFFFAOYSA-N
MW499.47 g/mol
LogP3.48
Rot. Bonds5

About (6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone

(6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone (PubChem CID 37159497) has the molecular formula C21H20F3N3O6S and a molecular weight of 499.47 g/mol. Its IUPAC name is (6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
PubChem CID37159497
Molecular FormulaC21H20F3N3O6S
Molecular Weight499.47 g/mol
Exact Mass499.10
IUPAC Name(6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H20F3N3O6S/c22-21(23,24)33-17-2-1-3-18(13-17)34(31,32)25-9-6-15(7-10-25)20(28)26-11-8-14-4-5-16(27(29)30)12-19(14)26/h1-5,12-13,15H,6-11H2
InChIKeyWIRKHLZXIOHJEY-UHFFFAOYSA-N
XLogP3.48
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 53.48
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
1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 55483657
1-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 31937683
[(2S)-2-methyl-2,3-dihydroindol-1-yl]-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 34217452
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 32896788
2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
CID 55671661
4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 37162780
(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 55913562
morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
N-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 25332101
N-(5-methyl-2-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 32697328
[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37161630

Frequently Asked Questions

What is the IUPAC name of (6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone (CID 37159497) is (6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone?
The InChIKey is WIRKHLZXIOHJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O6S/c22-21(23,24)33-17-2-1-3-18(13-17)34(31,32)25-9-6-15(7-10-25)20(28)26-11-8-14-4-5-16(27(29)30)12-19(14)26/h1-5,12-13,15H,6-11H2.
What are the key properties of (6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone?
(6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone has a molecular weight of 499.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 37159497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).