(4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole

C13H20N2 — CID 71056596

IUPAC(4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole
SMILESCC1C=C2C(=CC1)N[C@H]1CCN(C)C[C@H]21
InChIInChI=1S/C13H20N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h4,7,9,11,13-14H,3,5-6,8H2,1-2H3/t9?,11-,13+/m1/s1
InChIKeyJGQCPNBXZPBEKI-WPLSFSDESA-N
MW204.32 g/mol
LogP1.76
Rot. Bonds

About (4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole

(4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole (PubChem CID 71056596) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole
PubChem CID71056596
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole
SMILESCC1C=C2C(=CC1)N[C@H]1CCN(C)C[C@H]21
InChIInChI=1S/C13H20N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h4,7,9,11,13-14H,3,5-6,8H2,1-2H3/t9?,11-,13+/m1/s1
InChIKeyJGQCPNBXZPBEKI-WPLSFSDESA-N
XLogP1.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole?
The IUPAC name of (4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole (CID 71056596) is (4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole is CC1C=C2C(=CC1)N[C@H]1CCN(C)C[C@H]21.
What is the InChIKey of (4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole?
The InChIKey is JGQCPNBXZPBEKI-WPLSFSDESA-N. The full InChI is InChI=1S/C13H20N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h4,7,9,11,13-14H,3,5-6,8H2,1-2H3/t9?,11-,13+/m1/s1.
What are the key properties of (4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole?
(4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole has a molecular weight of 204.32 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole is sourced from PubChem (CID 71056596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).