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

C25H22FN5O — CID 155539010

IUPAC9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C)c3n(Cc3cn(C/C=C/c4ccc(F)cc4)nn3)c2c1
InChIInChI=1S/C25H22FN5O/c1-17-25-23(11-12-27-17)22-10-9-21(32-2)14-24(22)31(25)16-20-15-30(29-28-20)13-3-4-18-5-7-19(26)8-6-18/h3-12,14-15H,13,16H2,1-2H3/b4-3+
InChIKeyWSGBGUHTUQQYQB-ONEGZZNKSA-N
MW427.48 g/mol
LogP5.00
Rot. Bonds6

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

9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole (PubChem CID 155539010) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
PubChem CID155539010
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C)c3n(Cc3cn(C/C=C/c4ccc(F)cc4)nn3)c2c1
InChIInChI=1S/C25H22FN5O/c1-17-25-23(11-12-27-17)22-10-9-21(32-2)14-24(22)31(25)16-20-15-30(29-28-20)13-3-4-18-5-7-19(26)8-6-18/h3-12,14-15H,13,16H2,1-2H3/b4-3+
InChIKeyWSGBGUHTUQQYQB-ONEGZZNKSA-N
XLogP5.00
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-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 9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
The IUPAC name of 9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole (CID 155539010) is 9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for 9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole is COc1ccc2c3ccnc(C)c3n(Cc3cn(C/C=C/c4ccc(F)cc4)nn3)c2c1.
What is the InChIKey of 9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
The InChIKey is WSGBGUHTUQQYQB-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-17-25-23(11-12-27-17)22-10-9-21(32-2)14-24(22)31(25)16-20-15-30(29-28-20)13-3-4-18-5-7-19(26)8-6-18/h3-12,14-15H,13,16H2,1-2H3/b4-3+.
What are the key properties of 9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole has a molecular weight of 427.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 155539010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).