7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole

C₂₆H₂₅N₅O₂ — CID 155561231

About 7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole

7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole (PubChem CID 155561231) has the molecular formula C₂₆H₂₅N₅O₂ and a molecular weight of 439.52 g/mol. Its IUPAC name is 7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
• PubChem CID: 155561231
• Molecular Formula: C₂₆H₂₅N₅O₂
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.20
• IUPAC Name: 7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
• SMILES: COc1ccc(/C=C/Cn2cc(Cn3c4cc(OC)ccc4c4ccnc(C)c43)nn2)cc1
• InChI: InChI=1S/C26H25N5O2/c1-18-26-24(12-13-27-18)23-11-10-22(33-3)15-25(23)31(26)17-20-16-30(29-28-20)14-4-5-19-6-8-21(32-2)9-7-19/h4-13,15-16H,14,17H2,1-3H3/b5-4+
• InChIKey: MUBNBLMHVYYQSZ-SNAWJCMRSA-N
• XLogP: 4.87
• TPSA: 66.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?

The IUPAC name of 7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole (CID 155561231) is 7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole.

What is the SMILES notation for 7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?

The canonical SMILES for 7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole is COc1ccc(/C=C/Cn2cc(Cn3c4cc(OC)ccc4c4ccnc(C)c43)nn2)cc1.

What is the InChIKey of 7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?

The InChIKey is MUBNBLMHVYYQSZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-18-26-24(12-13-27-18)23-11-10-22(33-3)15-25(23)31(26)17-20-16-30(29-28-20)14-4-5-19-6-8-21(32-2)9-7-19/h4-13,15-16H,14,17H2,1-3H3/b5-4+.

What are the key properties of 7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?

7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole has a molecular weight of 439.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 155561231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155561231 — identifiers, structure, computed properties (public domain)

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