(4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one

C23H31NO3 — CID 134495466

IUPAC(4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one
SMILESCOc1cc2cc(C(=O)CC/C=C(\C)CCC=C(C)C)n(C)c2cc1OC
InChIInChI=1S/C23H31NO3/c1-16(2)9-7-10-17(3)11-8-12-21(25)20-13-18-14-22(26-5)23(27-6)15-19(18)24(20)4/h9,11,13-15H,7-8,10,12H2,1-6H3/b17-11+
InChIKeyXYTVWKJLQRMSNP-GZTJUZNOSA-N
MW369.51 g/mol
LogP5.85
Rot. Bonds9

About (4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one

(4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one (PubChem CID 134495466) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one.

Molecular Properties

Compound Name(4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one
PubChem CID134495466
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one
SMILESCOc1cc2cc(C(=O)CC/C=C(\C)CCC=C(C)C)n(C)c2cc1OC
InChIInChI=1S/C23H31NO3/c1-16(2)9-7-10-17(3)11-8-12-21(25)20-13-18-14-22(26-5)23(27-6)15-19(18)24(20)4/h9,11,13-15H,7-8,10,12H2,1-6H3/b17-11+
InChIKeyXYTVWKJLQRMSNP-GZTJUZNOSA-N
XLogP5.85
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.85
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 (4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one?
The IUPAC name of (4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one (CID 134495466) is (4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one.
What is the SMILES notation for (4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one?
The canonical SMILES for (4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one is COc1cc2cc(C(=O)CC/C=C(\C)CCC=C(C)C)n(C)c2cc1OC.
What is the InChIKey of (4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one?
The InChIKey is XYTVWKJLQRMSNP-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H31NO3/c1-16(2)9-7-10-17(3)11-8-12-21(25)20-13-18-14-22(26-5)23(27-6)15-19(18)24(20)4/h9,11,13-15H,7-8,10,12H2,1-6H3/b17-11+.
What are the key properties of (4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one?
(4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one has a molecular weight of 369.51 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5,6-dimethoxy-1-methylindol-2-yl)-5,9-dimethyldeca-4,8-dien-1-one is sourced from PubChem (CID 134495466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).