(3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole

C13H17NO — CID 54561720

IUPAC(3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
SMILESCOc1cccc2c1C[C@H]1NCC[C@@H]1C2
InChIInChI=1S/C13H17NO/c1-15-13-4-2-3-9-7-10-5-6-14-12(10)8-11(9)13/h2-4,10,12,14H,5-8H2,1H3/t10-,12-/m1/s1
InChIKeyZRAAWGRXIFEVNU-ZYHUDNBSSA-N
MW203.29 g/mol
LogP1.77
Rot. Bonds1

About (3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole

(3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole (PubChem CID 54561720) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole.

Molecular Properties

Compound Name(3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
PubChem CID54561720
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
SMILESCOc1cccc2c1C[C@H]1NCC[C@@H]1C2
InChIInChI=1S/C13H17NO/c1-15-13-4-2-3-9-7-10-5-6-14-12(10)8-11(9)13/h2-4,10,12,14H,5-8H2,1H3/t10-,12-/m1/s1
InChIKeyZRAAWGRXIFEVNU-ZYHUDNBSSA-N
XLogP1.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]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 (3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole?
The IUPAC name of (3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole (CID 54561720) is (3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole.
What is the SMILES notation for (3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole?
The canonical SMILES for (3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole is COc1cccc2c1C[C@H]1NCC[C@@H]1C2.
What is the InChIKey of (3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole?
The InChIKey is ZRAAWGRXIFEVNU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H17NO/c1-15-13-4-2-3-9-7-10-5-6-14-12(10)8-11(9)13/h2-4,10,12,14H,5-8H2,1H3/t10-,12-/m1/s1.
What are the key properties of (3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole?
(3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole has a molecular weight of 203.29 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole is sourced from PubChem (CID 54561720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).