3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole

C21H27NO — CID 134224989

IUPAC3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole
SMILESCOC1C=C2C(=CC1)N(C1C=CC=CC1C)C1C=CC(C)CC21
InChIInChI=1S/C21H27NO/c1-14-8-10-20-17(12-14)18-13-16(23-3)9-11-21(18)22(20)19-7-5-4-6-15(19)2/h4-8,10-11,13-17,19-20H,9,12H2,1-3H3
InChIKeyNQTLGGUXGRTQEM-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.24
Rot. Bonds2

About 3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole

3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole (PubChem CID 134224989) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole.

Molecular Properties

Compound Name3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole
PubChem CID134224989
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole
SMILESCOC1C=C2C(=CC1)N(C1C=CC=CC1C)C1C=CC(C)CC21
InChIInChI=1S/C21H27NO/c1-14-8-10-20-17(12-14)18-13-16(23-3)9-11-21(18)22(20)19-7-5-4-6-15(19)2/h4-8,10-11,13-17,19-20H,9,12H2,1-3H3
InChIKeyNQTLGGUXGRTQEM-UHFFFAOYSA-N
XLogP4.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole?
The IUPAC name of 3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole (CID 134224989) is 3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole.
What is the SMILES notation for 3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole?
The canonical SMILES for 3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole is COC1C=C2C(=CC1)N(C1C=CC=CC1C)C1C=CC(C)CC21.
What is the InChIKey of 3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole?
The InChIKey is NQTLGGUXGRTQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-14-8-10-20-17(12-14)18-13-16(23-3)9-11-21(18)22(20)19-7-5-4-6-15(19)2/h4-8,10-11,13-17,19-20H,9,12H2,1-3H3.
What are the key properties of 3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole?
3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole has a molecular weight of 309.45 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole is sourced from PubChem (CID 134224989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).