7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile

C18H18Cl2N4O — CID 56946086

IUPAC7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
SMILESCN1CCC2(CC1)NC(=O)c1c(c3ccc(Cl)c(Cl)c3n1C)C2C#N
InChIInChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)
InChIKeyXGUIMGJMQKZRGM-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.30
Rot. Bonds

About 7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile

7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile (PubChem CID 56946086) has the molecular formula C18H18Cl2N4O and a molecular weight of 377.28 g/mol. Its IUPAC name is 7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile.

Molecular Properties

Compound Name7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
PubChem CID56946086
Molecular FormulaC18H18Cl2N4O
Molecular Weight377.28 g/mol
Exact Mass376.09
IUPAC Name7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
SMILESCN1CCC2(CC1)NC(=O)c1c(c3ccc(Cl)c(Cl)c3n1C)C2C#N
InChIInChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)
InChIKeyXGUIMGJMQKZRGM-UHFFFAOYSA-N
XLogP3.30
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile?
The IUPAC name of 7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile (CID 56946086) is 7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile.
What is the SMILES notation for 7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile?
The canonical SMILES for 7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile is CN1CCC2(CC1)NC(=O)c1c(c3ccc(Cl)c(Cl)c3n1C)C2C#N.
What is the InChIKey of 7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile?
The InChIKey is XGUIMGJMQKZRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25).
What are the key properties of 7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile?
7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile has a molecular weight of 377.28 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile is sourced from PubChem (CID 56946086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).