(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

C12H16N2 — CID 7043990

IUPAC(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESCN1CC[C@@H]2Nc3ccccc3[C@@H]2C1
InChIInChI=1S/C12H16N2/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12/h2-5,10,12-13H,6-8H2,1H3/t10-,12-/m0/s1
InChIKeyKDOLICPJGKZRKU-JQWIXIFHSA-N
MW188.27 g/mol
LogP1.90
Rot. Bonds

About (4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (PubChem CID 7043990) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
PubChem CID7043990
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESCN1CC[C@@H]2Nc3ccccc3[C@@H]2C1
InChIInChI=1S/C12H16N2/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12/h2-5,10,12-13H,6-8H2,1H3/t10-,12-/m0/s1
InChIKeyKDOLICPJGKZRKU-JQWIXIFHSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (CID 7043990) is (4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is CN1CC[C@@H]2Nc3ccccc3[C@@H]2C1.
What is the InChIKey of (4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is KDOLICPJGKZRKU-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H16N2/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12/h2-5,10,12-13H,6-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 188.27 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 7043990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).