7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile

C14H11Cl2N3O — CID 45028502

IUPAC7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile
SMILESCC1(C)NC(=O)c2[nH]c3c(Cl)c(Cl)ccc3c2C1C#N
InChIInChI=1S/C14H11Cl2N3O/c1-14(2)7(5-17)9-6-3-4-8(15)10(16)11(6)18-12(9)13(20)19-14/h3-4,7,18H,1-2H3,(H,19,20)
InChIKeyQWQCVNSWUGSXID-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.60
Rot. Bonds

About 7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile

7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile (PubChem CID 45028502) has the molecular formula C14H11Cl2N3O and a molecular weight of 308.17 g/mol. Its IUPAC name is 7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile.

Molecular Properties

Compound Name7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile
PubChem CID45028502
Molecular FormulaC14H11Cl2N3O
Molecular Weight308.17 g/mol
Exact Mass307.03
IUPAC Name7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile
SMILESCC1(C)NC(=O)c2[nH]c3c(Cl)c(Cl)ccc3c2C1C#N
InChIInChI=1S/C14H11Cl2N3O/c1-14(2)7(5-17)9-6-3-4-8(15)10(16)11(6)18-12(9)13(20)19-14/h3-4,7,18H,1-2H3,(H,19,20)
InChIKeyQWQCVNSWUGSXID-UHFFFAOYSA-N
XLogP3.60
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile with MolForge

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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
(7-chloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 9878733
(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
5-chloro-3-(4-chlorophenyl)-1H-indole-2-carboxamide
CID 154174959
7,8-Dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
CID 45028366
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

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile?
The IUPAC name of 7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile (CID 45028502) is 7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile.
What is the SMILES notation for 7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile?
The canonical SMILES for 7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile is CC1(C)NC(=O)c2[nH]c3c(Cl)c(Cl)ccc3c2C1C#N.
What is the InChIKey of 7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile?
The InChIKey is QWQCVNSWUGSXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O/c1-14(2)7(5-17)9-6-3-4-8(15)10(16)11(6)18-12(9)13(20)19-14/h3-4,7,18H,1-2H3,(H,19,20).
What are the key properties of 7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile?
7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile has a molecular weight of 308.17 g/mol, XLogP of 3.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-pyrido[3,4-b]indole-4-carbonitrile is sourced from PubChem (CID 45028502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).