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

C31H35FN2O — CID 23989041

IUPAC(4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESCc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc23)c1
InChIInChI=1S/C31H35FN2O/c1-22-6-5-7-23(18-22)20-33-16-14-31(15-17-33)21-34(28-13-12-26(32)19-27(28)31)29(35)24-8-10-25(11-9-24)30(2,3)4/h5-13,18-19H,14-17,20-21H2,1-4H3
InChIKeyDHVIWXAYNWIISD-UHFFFAOYSA-N
MW470.63 g/mol
LogP6.63
Rot. Bonds3

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

(4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 23989041) has the molecular formula C31H35FN2O and a molecular weight of 470.63 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
PubChem CID23989041
Molecular FormulaC31H35FN2O
Molecular Weight470.63 g/mol
Exact Mass470.27
IUPAC Name(4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESCc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc23)c1
InChIInChI=1S/C31H35FN2O/c1-22-6-5-7-23(18-22)20-33-16-14-31(15-17-33)21-34(28-13-12-26(32)19-27(28)31)29(35)24-8-10-25(11-9-24)30(2,3)4/h5-13,18-19H,14-17,20-21H2,1-4H3
InChIKeyDHVIWXAYNWIISD-UHFFFAOYSA-N
XLogP6.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.63
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 23989041) is (4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is Cc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc23)c1.
What is the InChIKey of (4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is DHVIWXAYNWIISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O/c1-22-6-5-7-23(18-22)20-33-16-14-31(15-17-33)21-34(28-13-12-26(32)19-27(28)31)29(35)24-8-10-25(11-9-24)30(2,3)4/h5-13,18-19H,14-17,20-21H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 470.63 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 23989041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).