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

C19H13ClN2O2 — CID 11724599

IUPACmethyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H13ClN2O2/c1-24-19(23)16-10-14-13-4-2-3-5-15(13)21-18(14)17(22-16)11-6-8-12(20)9-7-11/h2-10,21H,1H3
InChIKeyDTWOZTKIUZICRR-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.82
Rot. Bonds2

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

methyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 11724599) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID11724599
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Namemethyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H13ClN2O2/c1-24-19(23)16-10-14-13-4-2-3-5-15(13)21-18(14)17(22-16)11-6-8-12(20)9-7-11/h2-10,21H,1H3
InChIKeyDTWOZTKIUZICRR-UHFFFAOYSA-N
XLogP4.82
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 11724599) is methyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is DTWOZTKIUZICRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c1-24-19(23)16-10-14-13-4-2-3-5-15(13)21-18(14)17(22-16)11-6-8-12(20)9-7-11/h2-10,21H,1H3.
What are the key properties of methyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11724599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).