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

C24H21N5O — CID 155518478

IUPAC1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1cc(OCc3cn(C/C=C/c4ccccc4)nn3)ccc12
InChIInChI=1S/C24H21N5O/c1-17-24-22(11-12-25-17)21-10-9-20(14-23(21)26-24)30-16-19-15-29(28-27-19)13-5-8-18-6-3-2-4-7-18/h2-12,14-15,26H,13,16H2,1H3/b8-5+
InChIKeyJGJXFPRCXUAJKX-VMPITWQZSA-N
MW395.47 g/mol
LogP4.91
Rot. Bonds6

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

1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole (PubChem CID 155518478) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole
PubChem CID155518478
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1cc(OCc3cn(C/C=C/c4ccccc4)nn3)ccc12
InChIInChI=1S/C24H21N5O/c1-17-24-22(11-12-25-17)21-10-9-20(14-23(21)26-24)30-16-19-15-29(28-27-19)13-5-8-18-6-3-2-4-7-18/h2-12,14-15,26H,13,16H2,1H3/b8-5+
InChIKeyJGJXFPRCXUAJKX-VMPITWQZSA-N
XLogP4.91
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole (CID 155518478) is 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole is Cc1nccc2c1[nH]c1cc(OCc3cn(C/C=C/c4ccccc4)nn3)ccc12.
What is the InChIKey of 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole?
The InChIKey is JGJXFPRCXUAJKX-VMPITWQZSA-N. The full InChI is InChI=1S/C24H21N5O/c1-17-24-22(11-12-25-17)21-10-9-20(14-23(21)26-24)30-16-19-15-29(28-27-19)13-5-8-18-6-3-2-4-7-18/h2-12,14-15,26H,13,16H2,1H3/b8-5+.
What are the key properties of 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole?
1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole has a molecular weight of 395.47 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 155518478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).