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

C28H36N2O3 — CID 134806757

IUPAC1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one
SMILESCOc1cc2c(cc1CCc1ccccc1)N(C(=O)CC(C)C)CC21CCN(C(C)=O)CC1
InChIInChI=1S/C28H36N2O3/c1-20(2)16-27(32)30-19-28(12-14-29(15-13-28)21(3)31)24-18-26(33-4)23(17-25(24)30)11-10-22-8-6-5-7-9-22/h5-9,17-18,20H,10-16,19H2,1-4H3
InChIKeySBUZYNUFHIBIIS-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.75
Rot. Bonds6

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

1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one (PubChem CID 134806757) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one
PubChem CID134806757
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one
SMILESCOc1cc2c(cc1CCc1ccccc1)N(C(=O)CC(C)C)CC21CCN(C(C)=O)CC1
InChIInChI=1S/C28H36N2O3/c1-20(2)16-27(32)30-19-28(12-14-29(15-13-28)21(3)31)24-18-26(33-4)23(17-25(24)30)11-10-22-8-6-5-7-9-22/h5-9,17-18,20H,10-16,19H2,1-4H3
InChIKeySBUZYNUFHIBIIS-UHFFFAOYSA-N
XLogP4.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one (CID 134806757) is 1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one is COc1cc2c(cc1CCc1ccccc1)N(C(=O)CC(C)C)CC21CCN(C(C)=O)CC1.
What is the InChIKey of 1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one?
The InChIKey is SBUZYNUFHIBIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-20(2)16-27(32)30-19-28(12-14-29(15-13-28)21(3)31)24-18-26(33-4)23(17-25(24)30)11-10-22-8-6-5-7-9-22/h5-9,17-18,20H,10-16,19H2,1-4H3.
What are the key properties of 1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one?
1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one has a molecular weight of 448.61 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-acetyl-5-methoxy-6-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 134806757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).