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

C26H34N2O3 — CID 134805428

IUPAC1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one
SMILESCOc1cc2c(cc1OCc1ccccc1)N(C(=O)CC(C)C)CC21CCN(C)CC1
InChIInChI=1S/C26H34N2O3/c1-19(2)14-25(29)28-18-26(10-12-27(3)13-11-26)21-15-23(30-4)24(16-22(21)28)31-17-20-8-6-5-7-9-20/h5-9,15-16,19H,10-14,17-18H2,1-4H3
InChIKeyHUHCLDUSBZSKQO-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.63
Rot. Bonds6

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

1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one (PubChem CID 134805428) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one
PubChem CID134805428
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one
SMILESCOc1cc2c(cc1OCc1ccccc1)N(C(=O)CC(C)C)CC21CCN(C)CC1
InChIInChI=1S/C26H34N2O3/c1-19(2)14-25(29)28-18-26(10-12-27(3)13-11-26)21-15-23(30-4)24(16-22(21)28)31-17-20-8-6-5-7-9-20/h5-9,15-16,19H,10-14,17-18H2,1-4H3
InChIKeyHUHCLDUSBZSKQO-UHFFFAOYSA-N
XLogP4.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one (CID 134805428) is 1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one is COc1cc2c(cc1OCc1ccccc1)N(C(=O)CC(C)C)CC21CCN(C)CC1.
What is the InChIKey of 1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one?
The InChIKey is HUHCLDUSBZSKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-19(2)14-25(29)28-18-26(10-12-27(3)13-11-26)21-15-23(30-4)24(16-22(21)28)31-17-20-8-6-5-7-9-20/h5-9,15-16,19H,10-14,17-18H2,1-4H3.
What are the key properties of 1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one?
1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one has a molecular weight of 422.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 134805428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).