methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

C23H16ClN3O2 — CID 100999635

IUPACmethyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3c(C)cccc32)c(-c2ccc3ccc(Cl)cc3n2)n1
InChIInChI=1S/C23H16ClN3O2/c1-12-4-3-5-15-16-11-19(23(28)29-2)26-22(21(16)27-20(12)15)17-9-7-13-6-8-14(24)10-18(13)25-17/h3-11,27H,1-2H3
InChIKeyKGTADUYWIFWLEC-UHFFFAOYSA-N
MW401.85 g/mol
LogP5.68
Rot. Bonds2

About methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 100999635) has the molecular formula C23H16ClN3O2 and a molecular weight of 401.85 g/mol. Its IUPAC name is methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID100999635
Molecular FormulaC23H16ClN3O2
Molecular Weight401.85 g/mol
Exact Mass401.09
IUPAC Namemethyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3c(C)cccc32)c(-c2ccc3ccc(Cl)cc3n2)n1
InChIInChI=1S/C23H16ClN3O2/c1-12-4-3-5-15-16-11-19(23(28)29-2)26-22(21(16)27-20(12)15)17-9-7-13-6-8-14(24)10-18(13)25-17/h3-11,27H,1-2H3
InChIKeyKGTADUYWIFWLEC-UHFFFAOYSA-N
XLogP5.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 100999635) is methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3c(C)cccc32)c(-c2ccc3ccc(Cl)cc3n2)n1.
What is the InChIKey of methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is KGTADUYWIFWLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O2/c1-12-4-3-5-15-16-11-19(23(28)29-2)26-22(21(16)27-20(12)15)17-9-7-13-6-8-14(24)10-18(13)25-17/h3-11,27H,1-2H3.
What are the key properties of methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 100999635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).