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

C26H25N5O2 — CID 155561231

IUPAC7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc(/C=C/Cn2cc(Cn3c4cc(OC)ccc4c4ccnc(C)c43)nn2)cc1
InChIInChI=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+
InChIKeyMUBNBLMHVYYQSZ-SNAWJCMRSA-N
MW439.52 g/mol
LogP4.87
Rot. Bonds7

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 Name7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
PubChem CID155561231
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc(/C=C/Cn2cc(Cn3c4cc(OC)ccc4c4ccnc(C)c43)nn2)cc1
InChIInChI=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+
InChIKeyMUBNBLMHVYYQSZ-SNAWJCMRSA-N
XLogP4.87
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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).