8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole

C13H15ClN2 — CID 84741088

IUPAC8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCC1CNCc2c1c1cccc(Cl)c1n2C
InChIInChI=1S/C13H15ClN2/c1-8-6-15-7-11-12(8)9-4-3-5-10(14)13(9)16(11)2/h3-5,8,15H,6-7H2,1-2H3
InChIKeyQLEDJZSKABIUAM-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.04
Rot. Bonds

About 8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole

8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (PubChem CID 84741088) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
PubChem CID84741088
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCC1CNCc2c1c1cccc(Cl)c1n2C
InChIInChI=1S/C13H15ClN2/c1-8-6-15-7-11-12(8)9-4-3-5-10(14)13(9)16(11)2/h3-5,8,15H,6-7H2,1-2H3
InChIKeyQLEDJZSKABIUAM-UHFFFAOYSA-N
XLogP3.04
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (CID 84741088) is 8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is CC1CNCc2c1c1cccc(Cl)c1n2C.
What is the InChIKey of 8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The InChIKey is QLEDJZSKABIUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-8-6-15-7-11-12(8)9-4-3-5-10(14)13(9)16(11)2/h3-5,8,15H,6-7H2,1-2H3.
What are the key properties of 8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole has a molecular weight of 234.73 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 84741088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).