methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C20H14N2O3 — CID 141454158

IUPACmethyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C20H14N2O3/c1-25-20(24)17-10-15-14-4-2-3-5-16(14)21-19(15)18(22-17)13-8-6-12(11-23)7-9-13/h2-11,21H,1H3
InChIKeyFAPICOFYZYUFDB-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.98
Rot. Bonds3

About methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 141454158) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID141454158
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Namemethyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C20H14N2O3/c1-25-20(24)17-10-15-14-4-2-3-5-16(14)21-19(15)18(22-17)13-8-6-12(11-23)7-9-13/h2-11,21H,1H3
InChIKeyFAPICOFYZYUFDB-UHFFFAOYSA-N
XLogP3.98
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 141454158) is methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(C=O)cc2)n1.
What is the InChIKey of methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FAPICOFYZYUFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3/c1-25-20(24)17-10-15-14-4-2-3-5-16(14)21-19(15)18(22-17)13-8-6-12(11-23)7-9-13/h2-11,21H,1H3.
What are the key properties of methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 141454158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).