3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile

C29H29N3O — CID 23990897

IUPAC3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile
SMILESCc1cccc(CN2CCC3(CC2)CN(C(=O)c2cccc(C#N)c2)c2ccc(C)cc23)c1
InChIInChI=1S/C29H29N3O/c1-21-5-3-7-24(15-21)19-31-13-11-29(12-14-31)20-32(27-10-9-22(2)16-26(27)29)28(33)25-8-4-6-23(17-25)18-30/h3-10,15-17H,11-14,19-20H2,1-2H3
InChIKeyHSBJTUCRQXMADJ-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.37
Rot. Bonds3

About 3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile

3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile (PubChem CID 23990897) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile
PubChem CID23990897
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile
SMILESCc1cccc(CN2CCC3(CC2)CN(C(=O)c2cccc(C#N)c2)c2ccc(C)cc23)c1
InChIInChI=1S/C29H29N3O/c1-21-5-3-7-24(15-21)19-31-13-11-29(12-14-31)20-32(27-10-9-22(2)16-26(27)29)28(33)25-8-4-6-23(17-25)18-30/h3-10,15-17H,11-14,19-20H2,1-2H3
InChIKeyHSBJTUCRQXMADJ-UHFFFAOYSA-N
XLogP5.37
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile?
The IUPAC name of 3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile (CID 23990897) is 3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile is Cc1cccc(CN2CCC3(CC2)CN(C(=O)c2cccc(C#N)c2)c2ccc(C)cc23)c1.
What is the InChIKey of 3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile?
The InChIKey is HSBJTUCRQXMADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O/c1-21-5-3-7-24(15-21)19-31-13-11-29(12-14-31)20-32(27-10-9-22(2)16-26(27)29)28(33)25-8-4-6-23(17-25)18-30/h3-10,15-17H,11-14,19-20H2,1-2H3.
What are the key properties of 3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile?
3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile has a molecular weight of 435.57 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carbonyl]benzonitrile is sourced from PubChem (CID 23990897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).