2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole]

C20H20N2O2 — CID 22601704

IUPAC2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole]
SMILESCC1CCC(c2cccc([N+](=O)[O-])c2)CC12C=Nc1ccccc12
InChIInChI=1S/C20H20N2O2/c1-14-9-10-16(15-5-4-6-17(11-15)22(23)24)12-20(14)13-21-19-8-3-2-7-18(19)20/h2-8,11,13-14,16H,9-10,12H2,1H3
InChIKeyMSVDUMSCSFZMFN-UHFFFAOYSA-N
MW320.39 g/mol
LogP5.15
Rot. Bonds2

About 2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole]

2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole] (PubChem CID 22601704) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole].

Molecular Properties

Compound Name2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole]
PubChem CID22601704
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole]
SMILESCC1CCC(c2cccc([N+](=O)[O-])c2)CC12C=Nc1ccccc12
InChIInChI=1S/C20H20N2O2/c1-14-9-10-16(15-5-4-6-17(11-15)22(23)24)12-20(14)13-21-19-8-3-2-7-18(19)20/h2-8,11,13-14,16H,9-10,12H2,1H3
InChIKeyMSVDUMSCSFZMFN-UHFFFAOYSA-N
XLogP5.15
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.15
H-Bond Donors ≤ 50
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

2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 141028694
(3-nitrophenyl)cycloheptane
CID 142001294
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
1-(3-nitrophenyl)-3,3-diphenyl-1,2-dihydroindene
CID 135029071
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
CID 786807
5-methyl-3-(2-methylcyclopropyl)-2-(3-nitrophenyl)imidazolidin-4-one
CID 83249591
4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione
CID 74604471
(2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 129404329

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole]?
The IUPAC name of 2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole] (CID 22601704) is 2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole].
What is the SMILES notation for 2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole]?
The canonical SMILES for 2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole] is CC1CCC(c2cccc([N+](=O)[O-])c2)CC12C=Nc1ccccc12.
What is the InChIKey of 2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole]?
The InChIKey is MSVDUMSCSFZMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-14-9-10-16(15-5-4-6-17(11-15)22(23)24)12-20(14)13-21-19-8-3-2-7-18(19)20/h2-8,11,13-14,16H,9-10,12H2,1H3.
What are the key properties of 2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole]?
2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole] has a molecular weight of 320.39 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole] is sourced from PubChem (CID 22601704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).