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

C19H13ClN2O — CID 138753476

IUPAC1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde
SMILESCn1c2ccccc2c2cc(C=O)nc(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C19H13ClN2O/c1-22-17-5-3-2-4-15(17)16-10-14(11-23)21-18(19(16)22)12-6-8-13(20)9-7-12/h2-11H,1H3
InChIKeyCPOUDEPJVBEOLH-UHFFFAOYSA-N
MW320.78 g/mol
LogP4.86
Rot. Bonds2

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

1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde (PubChem CID 138753476) has the molecular formula C19H13ClN2O and a molecular weight of 320.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde
PubChem CID138753476
Molecular FormulaC19H13ClN2O
Molecular Weight320.78 g/mol
Exact Mass320.07
IUPAC Name1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde
SMILESCn1c2ccccc2c2cc(C=O)nc(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C19H13ClN2O/c1-22-17-5-3-2-4-15(17)16-10-14(11-23)21-18(19(16)22)12-6-8-13(20)9-7-12/h2-11H,1H3
InChIKeyCPOUDEPJVBEOLH-UHFFFAOYSA-N
XLogP4.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 54.86
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 1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde?
The IUPAC name of 1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde (CID 138753476) is 1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde.
What is the SMILES notation for 1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde?
The canonical SMILES for 1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde is Cn1c2ccccc2c2cc(C=O)nc(-c3ccc(Cl)cc3)c21.
What is the InChIKey of 1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde?
The InChIKey is CPOUDEPJVBEOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O/c1-22-17-5-3-2-4-15(17)16-10-14(11-23)21-18(19(16)22)12-6-8-13(20)9-7-12/h2-11H,1H3.
What are the key properties of 1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde?
1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde has a molecular weight of 320.78 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-methylpyrido[3,4-b]indole-3-carbaldehyde is sourced from PubChem (CID 138753476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).