4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile

C27H31N3O — CID 23849632

IUPAC4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
SMILESCc1ccc2c(c1)C1(CCN(Cc3ccc(C#N)cc3)CC1)CN2C(=O)C1CCCC1
InChIInChI=1S/C27H31N3O/c1-20-6-11-25-24(16-20)27(19-30(25)26(31)23-4-2-3-5-23)12-14-29(15-13-27)18-22-9-7-21(17-28)8-10-22/h6-11,16,23H,2-5,12-15,18-19H2,1H3
InChIKeyTWJKFCNOUPTRDE-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.94
Rot. Bonds3

About 4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile

4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile (PubChem CID 23849632) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
PubChem CID23849632
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
SMILESCc1ccc2c(c1)C1(CCN(Cc3ccc(C#N)cc3)CC1)CN2C(=O)C1CCCC1
InChIInChI=1S/C27H31N3O/c1-20-6-11-25-24(16-20)27(19-30(25)26(31)23-4-2-3-5-23)12-14-29(15-13-27)18-22-9-7-21(17-28)8-10-22/h6-11,16,23H,2-5,12-15,18-19H2,1H3
InChIKeyTWJKFCNOUPTRDE-UHFFFAOYSA-N
XLogP4.94
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile (CID 23849632) is 4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile is Cc1ccc2c(c1)C1(CCN(Cc3ccc(C#N)cc3)CC1)CN2C(=O)C1CCCC1.
What is the InChIKey of 4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile?
The InChIKey is TWJKFCNOUPTRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-20-6-11-25-24(16-20)27(19-30(25)26(31)23-4-2-3-5-23)12-14-29(15-13-27)18-22-9-7-21(17-28)8-10-22/h6-11,16,23H,2-5,12-15,18-19H2,1H3.
What are the key properties of 4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile?
4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile has a molecular weight of 413.57 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile is sourced from PubChem (CID 23849632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).