1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone

C31H40N2O3 — CID 134809175

IUPAC1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone
SMILESCOc1cc2c(cc1CCc1ccccc1)N(C(=O)C1CCC(C)CC1)CC21CCN(C(C)=O)CC1
InChIInChI=1S/C31H40N2O3/c1-22-9-12-25(13-10-22)30(35)33-21-31(15-17-32(18-16-31)23(2)34)27-20-29(36-3)26(19-28(27)33)14-11-24-7-5-4-6-8-24/h4-8,19-20,22,25H,9-18,21H2,1-3H3
InChIKeyIHLXXQXJSOGBOD-UHFFFAOYSA-N
MW488.67 g/mol
LogP5.53
Rot. Bonds5

About 1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone

1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone (PubChem CID 134809175) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is 1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone
PubChem CID134809175
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone
SMILESCOc1cc2c(cc1CCc1ccccc1)N(C(=O)C1CCC(C)CC1)CC21CCN(C(C)=O)CC1
InChIInChI=1S/C31H40N2O3/c1-22-9-12-25(13-10-22)30(35)33-21-31(15-17-32(18-16-31)23(2)34)27-20-29(36-3)26(19-28(27)33)14-11-24-7-5-4-6-8-24/h4-8,19-20,22,25H,9-18,21H2,1-3H3
InChIKeyIHLXXQXJSOGBOD-UHFFFAOYSA-N
XLogP5.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone (CID 134809175) is 1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone is COc1cc2c(cc1CCc1ccccc1)N(C(=O)C1CCC(C)CC1)CC21CCN(C(C)=O)CC1.
What is the InChIKey of 1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone?
The InChIKey is IHLXXQXJSOGBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-22-9-12-25(13-10-22)30(35)33-21-31(15-17-32(18-16-31)23(2)34)27-20-29(36-3)26(19-28(27)33)14-11-24-7-5-4-6-8-24/h4-8,19-20,22,25H,9-18,21H2,1-3H3.
What are the key properties of 1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone?
1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone has a molecular weight of 488.67 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-1-(4-methylcyclohexanecarbonyl)-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 134809175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).