9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole

C12H15ClN2 — CID 69438321

IUPAC9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(Cl)c2c1NC1CCNCC21
InChIInChI=1S/C12H15ClN2/c1-7-2-3-9(13)11-8-6-14-5-4-10(8)15-12(7)11/h2-3,8,10,14-15H,4-6H2,1H3
InChIKeyOCDRAPJUEKZTIQ-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.52
Rot. Bonds

About 9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole

9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole (PubChem CID 69438321) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
PubChem CID69438321
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(Cl)c2c1NC1CCNCC21
InChIInChI=1S/C12H15ClN2/c1-7-2-3-9(13)11-8-6-14-5-4-10(8)15-12(7)11/h2-3,8,10,14-15H,4-6H2,1H3
InChIKeyOCDRAPJUEKZTIQ-UHFFFAOYSA-N
XLogP2.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole (CID 69438321) is 9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole is Cc1ccc(Cl)c2c1NC1CCNCC21.
What is the InChIKey of 9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole?
The InChIKey is OCDRAPJUEKZTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-7-2-3-9(13)11-8-6-14-5-4-10(8)15-12(7)11/h2-3,8,10,14-15H,4-6H2,1H3.
What are the key properties of 9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole?
9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole has a molecular weight of 222.72 g/mol, XLogP of 2.52, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 69438321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).