1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole

C13H18N2 — CID 68741157

IUPAC1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole
SMILESCC1C2=NC3=CC=CCC3C2CCN1C
InChIInChI=1S/C13H18N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-4,6,9-11H,5,7-8H2,1-2H3
InChIKeyCBXPGLGVGDAYMC-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.24
Rot. Bonds

About 1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole

1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole (PubChem CID 68741157) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole
PubChem CID68741157
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole
SMILESCC1C2=NC3=CC=CCC3C2CCN1C
InChIInChI=1S/C13H18N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-4,6,9-11H,5,7-8H2,1-2H3
InChIKeyCBXPGLGVGDAYMC-UHFFFAOYSA-N
XLogP2.24
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole?
The IUPAC name of 1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole (CID 68741157) is 1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole.
What is the SMILES notation for 1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole?
The canonical SMILES for 1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole is CC1C2=NC3=CC=CCC3C2CCN1C.
What is the InChIKey of 1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole?
The InChIKey is CBXPGLGVGDAYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-4,6,9-11H,5,7-8H2,1-2H3.
What are the key properties of 1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole?
1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole has a molecular weight of 202.30 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1,3,4,4a,4b,5-hexahydropyrido[3,4-b]indole is sourced from PubChem (CID 68741157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).