6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile

C25H19ClN4O — CID 86899315

IUPAC6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile
SMILESCC1c2[nH]c3ccccc3c2C(c2ccccc2Cl)CN1C(=O)c1ccc(C#N)cn1
InChIInChI=1S/C25H19ClN4O/c1-15-24-23(18-7-3-5-9-21(18)29-24)19(17-6-2-4-8-20(17)26)14-30(15)25(31)22-11-10-16(12-27)13-28-22/h2-11,13,15,19,29H,14H2,1H3
InChIKeyVETGTEXVLNETFN-UHFFFAOYSA-N
MW426.91 g/mol
LogP5.44
Rot. Bonds2

About 6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile

6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile (PubChem CID 86899315) has the molecular formula C25H19ClN4O and a molecular weight of 426.91 g/mol. Its IUPAC name is 6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile
PubChem CID86899315
Molecular FormulaC25H19ClN4O
Molecular Weight426.91 g/mol
Exact Mass426.12
IUPAC Name6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile
SMILESCC1c2[nH]c3ccccc3c2C(c2ccccc2Cl)CN1C(=O)c1ccc(C#N)cn1
InChIInChI=1S/C25H19ClN4O/c1-15-24-23(18-7-3-5-9-21(18)29-24)19(17-6-2-4-8-20(17)26)14-30(15)25(31)22-11-10-16(12-27)13-28-22/h2-11,13,15,19,29H,14H2,1H3
InChIKeyVETGTEXVLNETFN-UHFFFAOYSA-N
XLogP5.44
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.44
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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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile (CID 86899315) is 6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile is CC1c2[nH]c3ccccc3c2C(c2ccccc2Cl)CN1C(=O)c1ccc(C#N)cn1.
What is the InChIKey of 6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile?
The InChIKey is VETGTEXVLNETFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O/c1-15-24-23(18-7-3-5-9-21(18)29-24)19(17-6-2-4-8-20(17)26)14-30(15)25(31)22-11-10-16(12-27)13-28-22/h2-11,13,15,19,29H,14H2,1H3.
What are the key properties of 6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile?
6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile has a molecular weight of 426.91 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile is sourced from PubChem (CID 86899315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).