(4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

C13H18N2O — CID 6558591

IUPAC(4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESCOc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2
InChIInChI=1S/C13H18N2O/c1-15-6-5-13-11(8-15)10-7-9(16-2)3-4-12(10)14-13/h3-4,7,11,13-14H,5-6,8H2,1-2H3/t11-,13-/m1/s1
InChIKeyFCSLURPTIIPHNL-DGCLKSJQSA-N
MW218.30 g/mol
LogP1.91
Rot. Bonds1

About (4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

(4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (PubChem CID 6558591) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
PubChem CID6558591
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESCOc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2
InChIInChI=1S/C13H18N2O/c1-15-6-5-13-11(8-15)10-7-9(16-2)3-4-12(10)14-13/h3-4,7,11,13-14H,5-6,8H2,1-2H3/t11-,13-/m1/s1
InChIKeyFCSLURPTIIPHNL-DGCLKSJQSA-N
XLogP1.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (CID 6558591) is (4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is COc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2.
What is the InChIKey of (4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is FCSLURPTIIPHNL-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H18N2O/c1-15-6-5-13-11(8-15)10-7-9(16-2)3-4-12(10)14-13/h3-4,7,11,13-14H,5-6,8H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of (4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
(4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 218.30 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 6558591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).