(3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole

C14H19NO — CID 132566320

IUPAC(3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCOc1ccc2c(c1)[C@@]1(C)CCN[C@H]1CC2
InChIInChI=1S/C14H19NO/c1-14-7-8-15-13(14)6-4-10-3-5-11(16-2)9-12(10)14/h3,5,9,13,15H,4,6-8H2,1-2H3/t13-,14+/m0/s1
InChIKeyFVOHYPCLFLWCFA-UONOGXRCSA-N
MW217.31 g/mol
LogP2.26
Rot. Bonds1

About (3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole

(3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 132566320) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
PubChem CID132566320
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCOc1ccc2c(c1)[C@@]1(C)CCN[C@H]1CC2
InChIInChI=1S/C14H19NO/c1-14-7-8-15-13(14)6-4-10-3-5-11(16-2)9-12(10)14/h3,5,9,13,15H,4,6-8H2,1-2H3/t13-,14+/m0/s1
InChIKeyFVOHYPCLFLWCFA-UONOGXRCSA-N
XLogP2.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole with MolForge

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Related Compounds

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ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
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CID 98475276
(1R,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The IUPAC name of (3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole (CID 132566320) is (3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The canonical SMILES for (3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole is COc1ccc2c(c1)[C@@]1(C)CCN[C@H]1CC2.
What is the InChIKey of (3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The InChIKey is FVOHYPCLFLWCFA-UONOGXRCSA-N. The full InChI is InChI=1S/C14H19NO/c1-14-7-8-15-13(14)6-4-10-3-5-11(16-2)9-12(10)14/h3,5,9,13,15H,4,6-8H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
(3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 217.31 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole is sourced from PubChem (CID 132566320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).