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

C17H17Cl2N3O — CID 45029057

IUPAC7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
SMILESCCC1(CC)NC(=O)c2c(c3ccc(Cl)c(Cl)c3n2C)C1C#N
InChIInChI=1S/C17H17Cl2N3O/c1-4-17(5-2)10(8-20)12-9-6-7-11(18)13(19)14(9)22(3)15(12)16(23)21-17/h6-7,10H,4-5H2,1-3H3,(H,21,23)
InChIKeyRVZBSFXPXDGMAG-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.39
Rot. Bonds2

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

7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile (PubChem CID 45029057) has the molecular formula C17H17Cl2N3O and a molecular weight of 350.25 g/mol. Its IUPAC name is 7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile.

Molecular Properties

Compound Name7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
PubChem CID45029057
Molecular FormulaC17H17Cl2N3O
Molecular Weight350.25 g/mol
Exact Mass349.07
IUPAC Name7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
SMILESCCC1(CC)NC(=O)c2c(c3ccc(Cl)c(Cl)c3n2C)C1C#N
InChIInChI=1S/C17H17Cl2N3O/c1-4-17(5-2)10(8-20)12-9-6-7-11(18)13(19)14(9)22(3)15(12)16(23)21-17/h6-7,10H,4-5H2,1-3H3,(H,21,23)
InChIKeyRVZBSFXPXDGMAG-UHFFFAOYSA-N
XLogP4.39
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile?
The IUPAC name of 7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile (CID 45029057) is 7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile.
What is the SMILES notation for 7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile?
The canonical SMILES for 7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile is CCC1(CC)NC(=O)c2c(c3ccc(Cl)c(Cl)c3n2C)C1C#N.
What is the InChIKey of 7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile?
The InChIKey is RVZBSFXPXDGMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O/c1-4-17(5-2)10(8-20)12-9-6-7-11(18)13(19)14(9)22(3)15(12)16(23)21-17/h6-7,10H,4-5H2,1-3H3,(H,21,23).
What are the key properties of 7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile?
7,8-dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile has a molecular weight of 350.25 g/mol, XLogP of 4.39, 2 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-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile is sourced from PubChem (CID 45029057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).