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

C36H32N8O — CID 155544280

IUPAC1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
SMILESCc1nccc2c3ccc(OCc4cn(C/C=C/c5ccccc5)nn4)cc3n(Cc3cn(C/C=C/c4ccccc4)nn3)c12
InChIInChI=1S/C36H32N8O/c1-27-36-34(18-19-37-27)33-17-16-32(45-26-31-24-43(41-39-31)21-9-15-29-12-6-3-7-13-29)22-35(33)44(36)25-30-23-42(40-38-30)20-8-14-28-10-4-2-5-11-28/h2-19,22-24H,20-21,25-26H2,1H3/b14-8+,15-9+
InChIKeyPYUALAIBAVDNAW-VOMDNODZSA-N
MW592.71 g/mol
LogP6.74
Rot. Bonds11

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

1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole (PubChem CID 155544280) has the molecular formula C36H32N8O and a molecular weight of 592.71 g/mol. Its IUPAC name is 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
PubChem CID155544280
Molecular FormulaC36H32N8O
Molecular Weight592.71 g/mol
Exact Mass592.27
IUPAC Name1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
SMILESCc1nccc2c3ccc(OCc4cn(C/C=C/c5ccccc5)nn4)cc3n(Cc3cn(C/C=C/c4ccccc4)nn3)c12
InChIInChI=1S/C36H32N8O/c1-27-36-34(18-19-37-27)33-17-16-32(45-26-31-24-43(41-39-31)21-9-15-29-12-6-3-7-13-29)22-35(33)44(36)25-30-23-42(40-38-30)20-8-14-28-10-4-2-5-11-28/h2-19,22-24H,20-21,25-26H2,1H3/b14-8+,15-9+
InChIKeyPYUALAIBAVDNAW-VOMDNODZSA-N
XLogP6.74
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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Dihydropyrrolopyrazole, 15a
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Dihydropyrrolopyrazole, 15c
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Dihydropyrrolopyrazole, 19
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Dihydropyrrolopyrazole, 23
CID 24776257
2-[9-methoxy-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153697722
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CID 486624
N-Ethylharmine
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CID 9881447
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CID 9882402

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole?
The IUPAC name of 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole (CID 155544280) is 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole is Cc1nccc2c3ccc(OCc4cn(C/C=C/c5ccccc5)nn4)cc3n(Cc3cn(C/C=C/c4ccccc4)nn3)c12.
What is the InChIKey of 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole?
The InChIKey is PYUALAIBAVDNAW-VOMDNODZSA-N. The full InChI is InChI=1S/C36H32N8O/c1-27-36-34(18-19-37-27)33-17-16-32(45-26-31-24-43(41-39-31)21-9-15-29-12-6-3-7-13-29)22-35(33)44(36)25-30-23-42(40-38-30)20-8-14-28-10-4-2-5-11-28/h2-19,22-24H,20-21,25-26H2,1H3/b14-8+,15-9+.
What are the key properties of 1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole?
1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole has a molecular weight of 592.71 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 9 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]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole is sourced from PubChem (CID 155544280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).