(1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one

C30H28N2O — CID 134958403

IUPAC(1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one
SMILESCC1=NN(C2CCCCC2)C(=O)[C@@]12C(c1ccccc1)=C(c1ccccc1)c1ccccc12
InChIInChI=1S/C30H28N2O/c1-21-30(29(33)32(31-21)24-17-9-4-10-18-24)26-20-12-11-19-25(26)27(22-13-5-2-6-14-22)28(30)23-15-7-3-8-16-23/h2-3,5-8,11-16,19-20,24H,4,9-10,17-18H2,1H3/t30-/m0/s1
InChIKeyRWRXFTOEVZGXTK-PMERELPUSA-N
MW432.57 g/mol
LogP6.45
Rot. Bonds3

About (1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one

(1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one (PubChem CID 134958403) has the molecular formula C30H28N2O and a molecular weight of 432.57 g/mol. Its IUPAC name is (1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one.

Molecular Properties

Compound Name(1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one
PubChem CID134958403
Molecular FormulaC30H28N2O
Molecular Weight432.57 g/mol
Exact Mass432.22
IUPAC Name(1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one
SMILESCC1=NN(C2CCCCC2)C(=O)[C@@]12C(c1ccccc1)=C(c1ccccc1)c1ccccc12
InChIInChI=1S/C30H28N2O/c1-21-30(29(33)32(31-21)24-17-9-4-10-18-24)26-20-12-11-19-25(26)27(22-13-5-2-6-14-22)28(30)23-15-7-3-8-16-23/h2-3,5-8,11-16,19-20,24H,4,9-10,17-18H2,1H3/t30-/m0/s1
InChIKeyRWRXFTOEVZGXTK-PMERELPUSA-N
XLogP6.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(1R)-5'-methyl-2,3-diphenyl-1,2'-spirobi[indene]-1',3'-dione
CID 164682129
2-cyclooctyl-3-phenylnaphthalene-1,4-dione
CID 142748986
2-cyclodecylisoindole-1,3-dione
CID 123786237
2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
CID 141452538
1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559665
1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559627
2,3-bis(4-fluorophenyl)-1,2'-spirobi[indene]-1',3'-dione
CID 164682123
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
1,3'-dimethyl-2'-phenylspiro[1,3-diazinane-5,1'-indene]-2,4,6-trione
CID 132558118
2-cyclohexyl-5,6,7,8-tetraphenylbenzo[f]isoindole-1,3-dione
CID 132508636
3-(4-chlorophenyl)-1,1-dimethyl-2-phenylindene
CID 135024717
2',3'-diphenylspiro[dioxirane-3,1'-indene]
CID 57211511

Frequently Asked Questions

What is the IUPAC name of (1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one?
The IUPAC name of (1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one (CID 134958403) is (1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one.
What is the SMILES notation for (1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one?
The canonical SMILES for (1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one is CC1=NN(C2CCCCC2)C(=O)[C@@]12C(c1ccccc1)=C(c1ccccc1)c1ccccc12.
What is the InChIKey of (1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one?
The InChIKey is RWRXFTOEVZGXTK-PMERELPUSA-N. The full InChI is InChI=1S/C30H28N2O/c1-21-30(29(33)32(31-21)24-17-9-4-10-18-24)26-20-12-11-19-25(26)27(22-13-5-2-6-14-22)28(30)23-15-7-3-8-16-23/h2-3,5-8,11-16,19-20,24H,4,9-10,17-18H2,1H3/t30-/m0/s1.
What are the key properties of (1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one?
(1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one has a molecular weight of 432.57 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one is sourced from PubChem (CID 134958403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).