9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole

C18H23NO3 — CID 573112

IUPAC9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole
SMILESCOc1cc2c(cc1OC)C1C(CC=C3CCN(C)C31)OC2
InChIInChI=1S/C18H23NO3/c1-19-7-6-11-4-5-14-17(18(11)19)13-9-16(21-3)15(20-2)8-12(13)10-22-14/h4,8-9,14,17-18H,5-7,10H2,1-3H3
InChIKeyLWBQJTCGYZXFLY-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.72
Rot. Bonds2

About 9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole

9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole (PubChem CID 573112) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole.

Molecular Properties

Compound Name9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole
PubChem CID573112
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole
SMILESCOc1cc2c(cc1OC)C1C(CC=C3CCN(C)C31)OC2
InChIInChI=1S/C18H23NO3/c1-19-7-6-11-4-5-14-17(18(11)19)13-9-16(21-3)15(20-2)8-12(13)10-22-14/h4,8-9,14,17-18H,5-7,10H2,1-3H3
InChIKeyLWBQJTCGYZXFLY-UHFFFAOYSA-N
XLogP2.72
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole?
The IUPAC name of 9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole (CID 573112) is 9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole.
What is the SMILES notation for 9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole?
The canonical SMILES for 9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole is COc1cc2c(cc1OC)C1C(CC=C3CCN(C)C31)OC2.
What is the InChIKey of 9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole?
The InChIKey is LWBQJTCGYZXFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-19-7-6-11-4-5-14-17(18(11)19)13-9-16(21-3)15(20-2)8-12(13)10-22-14/h4,8-9,14,17-18H,5-7,10H2,1-3H3.
What are the key properties of 9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole?
9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole has a molecular weight of 301.39 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole is sourced from PubChem (CID 573112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).