[1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol

C25H23N5O — CID 164610681

IUPAC[1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol
SMILESCc1nc(CO)cc2c3ccccc3n(Cc3cn(C/C=C/c4ccccc4)nn3)c12
InChIInChI=1S/C25H23N5O/c1-18-25-23(14-20(17-31)26-18)22-11-5-6-12-24(22)30(25)16-21-15-29(28-27-21)13-7-10-19-8-3-2-4-9-19/h2-12,14-15,31H,13,16-17H2,1H3/b10-7+
InChIKeyAIRYGQMIFPTFLF-JXMROGBWSA-N
MW409.49 g/mol
LogP4.34
Rot. Bonds6

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

[1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol (PubChem CID 164610681) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is [1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol.

Molecular Properties

Compound Name[1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol
PubChem CID164610681
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name[1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol
SMILESCc1nc(CO)cc2c3ccccc3n(Cc3cn(C/C=C/c4ccccc4)nn3)c12
InChIInChI=1S/C25H23N5O/c1-18-25-23(14-20(17-31)26-18)22-11-5-6-12-24(22)30(25)16-21-15-29(28-27-21)13-7-10-19-8-3-2-4-9-19/h2-12,14-15,31H,13,16-17H2,1H3/b10-7+
InChIKeyAIRYGQMIFPTFLF-JXMROGBWSA-N
XLogP4.34
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol?
The IUPAC name of [1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol (CID 164610681) is [1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol.
What is the SMILES notation for [1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol?
The canonical SMILES for [1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol is Cc1nc(CO)cc2c3ccccc3n(Cc3cn(C/C=C/c4ccccc4)nn3)c12.
What is the InChIKey of [1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol?
The InChIKey is AIRYGQMIFPTFLF-JXMROGBWSA-N. The full InChI is InChI=1S/C25H23N5O/c1-18-25-23(14-20(17-31)26-18)22-11-5-6-12-24(22)30(25)16-21-15-29(28-27-21)13-7-10-19-8-3-2-4-9-19/h2-12,14-15,31H,13,16-17H2,1H3/b10-7+.
What are the key properties of [1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol?
[1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol has a molecular weight of 409.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indol-3-yl]methanol is sourced from PubChem (CID 164610681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).