[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone

C31H29FN2O — CID 23937588

IUPAC[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone
SMILESCc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccc4ccccc4c2)c2ccc(F)cc23)c1
InChIInChI=1S/C31H29FN2O/c1-22-5-4-6-23(17-22)20-33-15-13-31(14-16-33)21-34(29-12-11-27(32)19-28(29)31)30(35)26-10-9-24-7-2-3-8-25(24)18-26/h2-12,17-19H,13-16,20-21H2,1H3
InChIKeyJQXWIHJKBQNFNI-UHFFFAOYSA-N
MW464.58 g/mol
LogP6.48
Rot. Bonds3

About [5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone

[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone (PubChem CID 23937588) has the molecular formula C31H29FN2O and a molecular weight of 464.58 g/mol. Its IUPAC name is [5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone
PubChem CID23937588
Molecular FormulaC31H29FN2O
Molecular Weight464.58 g/mol
Exact Mass464.23
IUPAC Name[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone
SMILESCc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccc4ccccc4c2)c2ccc(F)cc23)c1
InChIInChI=1S/C31H29FN2O/c1-22-5-4-6-23(17-22)20-33-15-13-31(14-16-33)21-34(29-12-11-27(32)19-28(29)31)30(35)26-10-9-24-7-2-3-8-25(24)18-26/h2-12,17-19H,13-16,20-21H2,1H3
InChIKeyJQXWIHJKBQNFNI-UHFFFAOYSA-N
XLogP6.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone (CID 23937588) is [5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone is Cc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccc4ccccc4c2)c2ccc(F)cc23)c1.
What is the InChIKey of [5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone?
The InChIKey is JQXWIHJKBQNFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O/c1-22-5-4-6-23(17-22)20-33-15-13-31(14-16-33)21-34(29-12-11-27(32)19-28(29)31)30(35)26-10-9-24-7-2-3-8-25(24)18-26/h2-12,17-19H,13-16,20-21H2,1H3.
What are the key properties of [5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone?
[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 464.58 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 23937588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).