(4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

C13H18N2 — CID 171061003

IUPAC(4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESCc1cccc2c1[C@H]1CN(C)CC[C@H]1N2
InChIInChI=1S/C13H18N2/c1-9-4-3-5-12-13(9)10-8-15(2)7-6-11(10)14-12/h3-5,10-11,14H,6-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyKAIMUXAOIZIQTK-WDEREUQCSA-N
MW202.30 g/mol
LogP2.21
Rot. Bonds

About (4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

(4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (PubChem CID 171061003) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
PubChem CID171061003
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name(4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESCc1cccc2c1[C@H]1CN(C)CC[C@H]1N2
InChIInChI=1S/C13H18N2/c1-9-4-3-5-12-13(9)10-8-15(2)7-6-11(10)14-12/h3-5,10-11,14H,6-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyKAIMUXAOIZIQTK-WDEREUQCSA-N
XLogP2.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (CID 171061003) is (4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is Cc1cccc2c1[C@H]1CN(C)CC[C@H]1N2.
What is the InChIKey of (4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is KAIMUXAOIZIQTK-WDEREUQCSA-N. The full InChI is InChI=1S/C13H18N2/c1-9-4-3-5-12-13(9)10-8-15(2)7-6-11(10)14-12/h3-5,10-11,14H,6-8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
(4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 202.30 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 171061003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).