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

C25H23N5O — CID 155516267

IUPAC1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole
SMILESC/C(=C\c1ccccc1)Cn1cc(COc2ccc3c(c2)[nH]c2c(C)nccc23)nn1
InChIInChI=1S/C25H23N5O/c1-17(12-19-6-4-3-5-7-19)14-30-15-20(28-29-30)16-31-21-8-9-22-23-10-11-26-18(2)25(23)27-24(22)13-21/h3-13,15,27H,14,16H2,1-2H3/b17-12+
InChIKeyITDHTCHJNPIXCA-SFQUDFHCSA-N
MW409.49 g/mol
LogP5.30
Rot. Bonds6

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

1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole (PubChem CID 155516267) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole
PubChem CID155516267
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole
SMILESC/C(=C\c1ccccc1)Cn1cc(COc2ccc3c(c2)[nH]c2c(C)nccc23)nn1
InChIInChI=1S/C25H23N5O/c1-17(12-19-6-4-3-5-7-19)14-30-15-20(28-29-30)16-31-21-8-9-22-23-10-11-26-18(2)25(23)27-24(22)13-21/h3-13,15,27H,14,16H2,1-2H3/b17-12+
InChIKeyITDHTCHJNPIXCA-SFQUDFHCSA-N
XLogP5.30
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.30
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)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole (CID 155516267) is 1-methyl-7-[[1-[(E)-2-methyl-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)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole is C/C(=C\c1ccccc1)Cn1cc(COc2ccc3c(c2)[nH]c2c(C)nccc23)nn1.
What is the InChIKey of 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole?
The InChIKey is ITDHTCHJNPIXCA-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H23N5O/c1-17(12-19-6-4-3-5-7-19)14-30-15-20(28-29-30)16-31-21-8-9-22-23-10-11-26-18(2)25(23)27-24(22)13-21/h3-13,15,27H,14,16H2,1-2H3/b17-12+.
What are the key properties of 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole?
1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole has a molecular weight of 409.49 g/mol, XLogP of 5.30, 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)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 155516267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).