2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole

C12H16N2 — CID 70334212

IUPAC2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole
SMILESCN1CCC2=C(C1)NC1C=CC=CC21
InChIInChI=1S/C12H16N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,9,11,13H,6-8H2,1H3
InChIKeyPTGDFTCSBWRXRO-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.29
Rot. Bonds

About 2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole

2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole (PubChem CID 70334212) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole
PubChem CID70334212
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole
SMILESCN1CCC2=C(C1)NC1C=CC=CC21
InChIInChI=1S/C12H16N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,9,11,13H,6-8H2,1H3
InChIKeyPTGDFTCSBWRXRO-UHFFFAOYSA-N
XLogP1.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole?
The IUPAC name of 2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole (CID 70334212) is 2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole?
The canonical SMILES for 2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole is CN1CCC2=C(C1)NC1C=CC=CC21.
What is the InChIKey of 2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole?
The InChIKey is PTGDFTCSBWRXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,9,11,13H,6-8H2,1H3.
What are the key properties of 2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole?
2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole has a molecular weight of 188.27 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole is sourced from PubChem (CID 70334212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).