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

C26H25N5O — CID 155534258

IUPAC7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C)c3n(Cc3cn(C/C(C)=C/c4ccccc4)nn3)c2c1
InChIInChI=1S/C26H25N5O/c1-18(13-20-7-5-4-6-8-20)15-30-16-21(28-29-30)17-31-25-14-22(32-3)9-10-23(25)24-11-12-27-19(2)26(24)31/h4-14,16H,15,17H2,1-3H3/b18-13+
InChIKeyDZUVHKIMRWDDNA-QGOAFFKASA-N
MW423.52 g/mol
LogP5.25
Rot. Bonds6

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

7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole (PubChem CID 155534258) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
PubChem CID155534258
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C)c3n(Cc3cn(C/C(C)=C/c4ccccc4)nn3)c2c1
InChIInChI=1S/C26H25N5O/c1-18(13-20-7-5-4-6-8-20)15-30-16-21(28-29-30)17-31-25-14-22(32-3)9-10-23(25)24-11-12-27-19(2)26(24)31/h4-14,16H,15,17H2,1-3H3/b18-13+
InChIKeyDZUVHKIMRWDDNA-QGOAFFKASA-N
XLogP5.25
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole?
The IUPAC name of 7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole (CID 155534258) is 7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole.
What is the SMILES notation for 7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole?
The canonical SMILES for 7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole is COc1ccc2c3ccnc(C)c3n(Cc3cn(C/C(C)=C/c4ccccc4)nn3)c2c1.
What is the InChIKey of 7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole?
The InChIKey is DZUVHKIMRWDDNA-QGOAFFKASA-N. The full InChI is InChI=1S/C26H25N5O/c1-18(13-20-7-5-4-6-8-20)15-30-16-21(28-29-30)17-31-25-14-22(32-3)9-10-23(25)24-11-12-27-19(2)26(24)31/h4-14,16H,15,17H2,1-3H3/b18-13+.
What are the key properties of 7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole?
7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole has a molecular weight of 423.52 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole is sourced from PubChem (CID 155534258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).