3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile

C17H15Cl2N5O — CID 169197058

IUPAC3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile
SMILESCC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)N1C=C(C#N)NC1
InChIInChI=1S/C17H15Cl2N5O/c1-9-14-11-2-3-12(18)15(19)16(11)22-13(14)4-5-24(9)17(25)23-7-10(6-20)21-8-23/h2-3,7,9,21-22H,4-5,8H2,1H3
InChIKeyAZJCTKIXJSXTHM-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.74
Rot. Bonds

About 3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile

3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile (PubChem CID 169197058) has the molecular formula C17H15Cl2N5O and a molecular weight of 376.25 g/mol. Its IUPAC name is 3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile
PubChem CID169197058
Molecular FormulaC17H15Cl2N5O
Molecular Weight376.25 g/mol
Exact Mass375.07
IUPAC Name3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile
SMILESCC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)N1C=C(C#N)NC1
InChIInChI=1S/C17H15Cl2N5O/c1-9-14-11-2-3-12(18)15(19)16(11)22-13(14)4-5-24(9)17(25)23-7-10(6-20)21-8-23/h2-3,7,9,21-22H,4-5,8H2,1H3
InChIKeyAZJCTKIXJSXTHM-UHFFFAOYSA-N
XLogP3.74
TPSA75.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile?
The IUPAC name of 3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile (CID 169197058) is 3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile.
What is the SMILES notation for 3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile?
The canonical SMILES for 3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile is CC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)N1C=C(C#N)NC1.
What is the InChIKey of 3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile?
The InChIKey is AZJCTKIXJSXTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O/c1-9-14-11-2-3-12(18)15(19)16(11)22-13(14)4-5-24(9)17(25)23-7-10(6-20)21-8-23/h2-3,7,9,21-22H,4-5,8H2,1H3.
What are the key properties of 3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile?
3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile has a molecular weight of 376.25 g/mol, XLogP of 3.74, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile is sourced from PubChem (CID 169197058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).