1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one

C21H22N2O3 — CID 22019375

IUPAC1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one
SMILESCC1(C)CCC2(CC1)C(=O)Nc1ccc(-c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C21H22N2O3/c1-20(2)8-10-21(11-9-20)17-13-15(6-7-18(17)22-19(21)24)14-4-3-5-16(12-14)23(25)26/h3-7,12-13H,8-11H2,1-2H3,(H,22,24)
InChIKeyKOODKFQGVPVHFP-UHFFFAOYSA-N
MW350.42 g/mol
LogP5.05
Rot. Bonds2

About 1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one

1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one (PubChem CID 22019375) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one.

Molecular Properties

Compound Name1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one
PubChem CID22019375
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one
SMILESCC1(C)CCC2(CC1)C(=O)Nc1ccc(-c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C21H22N2O3/c1-20(2)8-10-21(11-9-20)17-13-15(6-7-18(17)22-19(21)24)14-4-3-5-16(12-14)23(25)26/h3-7,12-13H,8-11H2,1-2H3,(H,22,24)
InChIKeyKOODKFQGVPVHFP-UHFFFAOYSA-N
XLogP5.05
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
5-(6-methyl-3-pyridinyl)spiro[1H-indole-3,1'-cyclohexane]-2-one
CID 138045616
5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 69491246
5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole
CID 135218133
(10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one
CID 86749764
5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2966150
3,3-dimethyl-5-phenyl-1H-indol-2-one
CID 79018952
2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid
CID 82446435
3-methyl-2-methylidene-5-(3-nitrophenyl)-1H-benzimidazole
CID 10220993
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
5-(3-fluoro-2-methylphenyl)spiro[1H-indole-3,1'-cyclohexane]-2-one
CID 70000021
3-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 2179703

Frequently Asked Questions

What is the IUPAC name of 1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one?
The IUPAC name of 1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one (CID 22019375) is 1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one.
What is the SMILES notation for 1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one?
The canonical SMILES for 1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one is CC1(C)CCC2(CC1)C(=O)Nc1ccc(-c3cccc([N+](=O)[O-])c3)cc12.
What is the InChIKey of 1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one?
The InChIKey is KOODKFQGVPVHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-20(2)8-10-21(11-9-20)17-13-15(6-7-18(17)22-19(21)24)14-4-3-5-16(12-14)23(25)26/h3-7,12-13H,8-11H2,1-2H3,(H,22,24).
What are the key properties of 1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one?
1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one has a molecular weight of 350.42 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one is sourced from PubChem (CID 22019375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).