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

C36H30F2N8O — CID 155545355

IUPAC7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
SMILESCc1nccc2c3ccc(OCc4cn(C/C=C/c5cccc(F)c5)nn4)cc3n(Cc3cn(C/C=C/c4cccc(F)c4)nn3)c12
InChIInChI=1S/C36H30F2N8O/c1-25-36-34(14-15-39-25)33-13-12-32(47-24-31-22-45(43-41-31)17-5-9-27-7-3-11-29(38)19-27)20-35(33)46(36)23-30-21-44(42-40-30)16-4-8-26-6-2-10-28(37)18-26/h2-15,18-22H,16-17,23-24H2,1H3/b8-4+,9-5+
InChIKeyHYEQDKZEXMWTFO-KBXRYBNXSA-N
MW628.69 g/mol
LogP7.01
Rot. Bonds11

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

7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole (PubChem CID 155545355) has the molecular formula C36H30F2N8O and a molecular weight of 628.69 g/mol. Its IUPAC name is 7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
PubChem CID155545355
Molecular FormulaC36H30F2N8O
Molecular Weight628.69 g/mol
Exact Mass628.25
IUPAC Name7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
SMILESCc1nccc2c3ccc(OCc4cn(C/C=C/c5cccc(F)c5)nn4)cc3n(Cc3cn(C/C=C/c4cccc(F)c4)nn3)c12
InChIInChI=1S/C36H30F2N8O/c1-25-36-34(14-15-39-25)33-13-12-32(47-24-31-22-45(43-41-31)17-5-9-27-7-3-11-29(38)19-27)20-35(33)46(36)23-30-21-44(42-40-30)16-4-8-26-6-2-10-28(37)18-26/h2-15,18-22H,16-17,23-24H2,1H3/b8-4+,9-5+
InChIKeyHYEQDKZEXMWTFO-KBXRYBNXSA-N
XLogP7.01
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?
The IUPAC name of 7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole (CID 155545355) is 7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for 7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole is Cc1nccc2c3ccc(OCc4cn(C/C=C/c5cccc(F)c5)nn4)cc3n(Cc3cn(C/C=C/c4cccc(F)c4)nn3)c12.
What is the InChIKey of 7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?
The InChIKey is HYEQDKZEXMWTFO-KBXRYBNXSA-N. The full InChI is InChI=1S/C36H30F2N8O/c1-25-36-34(14-15-39-25)33-13-12-32(47-24-31-22-45(43-41-31)17-5-9-27-7-3-11-29(38)19-27)20-35(33)46(36)23-30-21-44(42-40-30)16-4-8-26-6-2-10-28(37)18-26/h2-15,18-22H,16-17,23-24H2,1H3/b8-4+,9-5+.
What are the key properties of 7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?
7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole has a molecular weight of 628.69 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 155545355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).