4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile

C20H25N3O — CID 126474045

IUPAC4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile
SMILESCc1ccc2[nH]c3c(c2c1)CCOC31CCN(CCCC#N)CC1
InChIInChI=1S/C20H25N3O/c1-15-4-5-18-17(14-15)16-6-13-24-20(19(16)22-18)7-11-23(12-8-20)10-3-2-9-21/h4-5,14,22H,2-3,6-8,10-13H2,1H3
InChIKeyHFROQKHXRRABRF-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.64
Rot. Bonds3

About 4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile

4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile (PubChem CID 126474045) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile.

Molecular Properties

Compound Name4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile
PubChem CID126474045
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile
SMILESCc1ccc2[nH]c3c(c2c1)CCOC31CCN(CCCC#N)CC1
InChIInChI=1S/C20H25N3O/c1-15-4-5-18-17(14-15)16-6-13-24-20(19(16)22-18)7-11-23(12-8-20)10-3-2-9-21/h4-5,14,22H,2-3,6-8,10-13H2,1H3
InChIKeyHFROQKHXRRABRF-UHFFFAOYSA-N
XLogP3.64
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile?
The IUPAC name of 4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile (CID 126474045) is 4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile.
What is the SMILES notation for 4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile?
The canonical SMILES for 4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile is Cc1ccc2[nH]c3c(c2c1)CCOC31CCN(CCCC#N)CC1.
What is the InChIKey of 4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile?
The InChIKey is HFROQKHXRRABRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-15-4-5-18-17(14-15)16-6-13-24-20(19(16)22-18)7-11-23(12-8-20)10-3-2-9-21/h4-5,14,22H,2-3,6-8,10-13H2,1H3.
What are the key properties of 4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile?
4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile has a molecular weight of 323.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl)butanenitrile is sourced from PubChem (CID 126474045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).