9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde

C20H15ClN2O — CID 141373745

IUPAC9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde
SMILESCc1nc(C=O)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C20H15ClN2O/c1-13-20-18(10-16(12-24)22-13)17-7-2-3-8-19(17)23(20)11-14-5-4-6-15(21)9-14/h2-10,12H,11H2,1H3
InChIKeyUTZJIJZICVWPPN-UHFFFAOYSA-N
MW334.81 g/mol
LogP5.01
Rot. Bonds3

About 9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde

9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde (PubChem CID 141373745) has the molecular formula C20H15ClN2O and a molecular weight of 334.81 g/mol. Its IUPAC name is 9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde.

Molecular Properties

Compound Name9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde
PubChem CID141373745
Molecular FormulaC20H15ClN2O
Molecular Weight334.81 g/mol
Exact Mass334.09
IUPAC Name9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde
SMILESCc1nc(C=O)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C20H15ClN2O/c1-13-20-18(10-16(12-24)22-13)17-7-2-3-8-19(17)23(20)11-14-5-4-6-15(21)9-14/h2-10,12H,11H2,1H3
InChIKeyUTZJIJZICVWPPN-UHFFFAOYSA-N
XLogP5.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.81
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde?
The IUPAC name of 9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde (CID 141373745) is 9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde.
What is the SMILES notation for 9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde?
The canonical SMILES for 9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde is Cc1nc(C=O)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12.
What is the InChIKey of 9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde?
The InChIKey is UTZJIJZICVWPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O/c1-13-20-18(10-16(12-24)22-13)17-7-2-3-8-19(17)23(20)11-14-5-4-6-15(21)9-14/h2-10,12H,11H2,1H3.
What are the key properties of 9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde?
9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde has a molecular weight of 334.81 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole-3-carbaldehyde is sourced from PubChem (CID 141373745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).