7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile

C15H13Cl2N3O — CID 45028366

IUPAC7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C(C)(C)NC2=O
InChIInChI=1S/C15H13Cl2N3O/c1-15(2)8(6-18)10-7-4-5-9(16)11(17)12(7)20(3)13(10)14(21)19-15/h4-5,8H,1-3H3,(H,19,21)
InChIKeyNCQAUEWFAMPQBA-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.61
Rot. Bonds

About 7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile

7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile (PubChem CID 45028366) has the molecular formula C15H13Cl2N3O and a molecular weight of 322.20 g/mol. Its IUPAC name is 7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile.

Molecular Properties

Compound Name7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
PubChem CID45028366
Molecular FormulaC15H13Cl2N3O
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C(C)(C)NC2=O
InChIInChI=1S/C15H13Cl2N3O/c1-15(2)8(6-18)10-7-4-5-9(16)11(17)12(7)20(3)13(10)14(21)19-15/h4-5,8H,1-3H3,(H,19,21)
InChIKeyNCQAUEWFAMPQBA-UHFFFAOYSA-N
XLogP3.61
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Spiro[piperidine-4,3'-[3H]pyrido[3,4-b]indole]-4'-carbonitrile, 7',8'-dichloro-1',2',4',9'-tetrahydro-9'-methyl-1'-oxo-
CID 54613583
5,8-dichloro-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one
CID 665194
Bauerine C
CID 189883
(4,5-dichloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 11066922
6,7-dichloro-N-(4-methylcyclohexyl)-1H-indole-2-carboxamide
CID 72711188
(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro(beta-carboline-3,4'-piperidine)-4-carbonitrile
CID 24851688
(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro(beta-carboline-3,4'-piperidine)-4-carbonitrile
CID 24851689
7,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-b-carboline-4-carbonitrile
CID 45028502
3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one
CID 45029056
7,8-Dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
CID 45029057
(4'RS)-7',2',4',9'-tetrahydro-9'-methyl-1'-oxo-spiro[piperdine-4,3'-1'H-pyrido[3,4-b]indole]-4'-carbonitrile
CID 45029455
8-Chloro-2,3,4,9-tetrahydro-1h-beta-carbolin-1-one
CID 4174840

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile?
The IUPAC name of 7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile (CID 45028366) is 7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile.
What is the SMILES notation for 7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile?
The canonical SMILES for 7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile is Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C(C)(C)NC2=O.
What is the InChIKey of 7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile?
The InChIKey is NCQAUEWFAMPQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O/c1-15(2)8(6-18)10-7-4-5-9(16)11(17)12(7)20(3)13(10)14(21)19-15/h4-5,8H,1-3H3,(H,19,21).
What are the key properties of 7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile?
7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile has a molecular weight of 322.20 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile is sourced from PubChem (CID 45028366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).