1-chloro-7-methoxy-9H-pyrido[3,4-b]indole

C12H9ClN2O — CID 10198544

IUPAC1-chloro-7-methoxy-9H-pyrido[3,4-b]indole
SMILESCOc1ccc2c(c1)[nH]c1c(Cl)nccc12
InChIInChI=1S/C12H9ClN2O/c1-16-7-2-3-8-9-4-5-14-12(13)11(9)15-10(8)6-7/h2-6,15H,1H3
InChIKeyRMYYCGVKTZWCBB-UHFFFAOYSA-N
MW232.67 g/mol
LogP3.38
Rot. Bonds1

About 1-chloro-7-methoxy-9H-pyrido[3,4-b]indole

1-chloro-7-methoxy-9H-pyrido[3,4-b]indole (PubChem CID 10198544) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is 1-chloro-7-methoxy-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-chloro-7-methoxy-9H-pyrido[3,4-b]indole
PubChem CID10198544
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Name1-chloro-7-methoxy-9H-pyrido[3,4-b]indole
SMILESCOc1ccc2c(c1)[nH]c1c(Cl)nccc12
InChIInChI=1S/C12H9ClN2O/c1-16-7-2-3-8-9-4-5-14-12(13)11(9)15-10(8)6-7/h2-6,15H,1H3
InChIKeyRMYYCGVKTZWCBB-UHFFFAOYSA-N
XLogP3.38
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-methoxy-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-chloro-7-methoxy-9H-pyrido[3,4-b]indole (CID 10198544) is 1-chloro-7-methoxy-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-chloro-7-methoxy-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-chloro-7-methoxy-9H-pyrido[3,4-b]indole is COc1ccc2c(c1)[nH]c1c(Cl)nccc12.
What is the InChIKey of 1-chloro-7-methoxy-9H-pyrido[3,4-b]indole?
The InChIKey is RMYYCGVKTZWCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O/c1-16-7-2-3-8-9-4-5-14-12(13)11(9)15-10(8)6-7/h2-6,15H,1H3.
What are the key properties of 1-chloro-7-methoxy-9H-pyrido[3,4-b]indole?
1-chloro-7-methoxy-9H-pyrido[3,4-b]indole has a molecular weight of 232.67 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-methoxy-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 10198544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).