9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole

C20H17ClN2O — CID 122178014

IUPAC9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C)c3n(Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C20H17ClN2O/c1-13-20-18(9-10-22-13)17-8-7-16(24-2)11-19(17)23(20)12-14-3-5-15(21)6-4-14/h3-11H,12H2,1-2H3
InChIKeyUILQEHTVWVZGRY-UHFFFAOYSA-N
MW336.82 g/mol
LogP5.21
Rot. Bonds3

About 9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole

9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole (PubChem CID 122178014) has the molecular formula C20H17ClN2O and a molecular weight of 336.82 g/mol. Its IUPAC name is 9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
PubChem CID122178014
Molecular FormulaC20H17ClN2O
Molecular Weight336.82 g/mol
Exact Mass336.10
IUPAC Name9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C)c3n(Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C20H17ClN2O/c1-13-20-18(9-10-22-13)17-8-7-16(24-2)11-19(17)23(20)12-14-3-5-15(21)6-4-14/h3-11H,12H2,1-2H3
InChIKeyUILQEHTVWVZGRY-UHFFFAOYSA-N
XLogP5.21
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.82
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
The IUPAC name of 9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole (CID 122178014) is 9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for 9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole is COc1ccc2c3ccnc(C)c3n(Cc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
The InChIKey is UILQEHTVWVZGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O/c1-13-20-18(9-10-22-13)17-8-7-16(24-2)11-19(17)23(20)12-14-3-5-15(21)6-4-14/h3-11H,12H2,1-2H3.
What are the key properties of 9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole has a molecular weight of 336.82 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chlorophenyl)methyl]-7-methoxy-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 122178014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).