[9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol

C25H22ClN5O — CID 164621692

IUPAC[9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol
SMILESCc1nc(CO)cc2c3ccccc3n(Cc3cn(C/C=C/c4ccc(Cl)cc4)nn3)c12
InChIInChI=1S/C25H22ClN5O/c1-17-25-23(13-20(16-32)27-17)22-6-2-3-7-24(22)31(25)15-21-14-30(29-28-21)12-4-5-18-8-10-19(26)11-9-18/h2-11,13-14,32H,12,15-16H2,1H3/b5-4+
InChIKeyWLEBTEOTBWOTOY-SNAWJCMRSA-N
MW443.94 g/mol
LogP5.00
Rot. Bonds6

About [9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol

[9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol (PubChem CID 164621692) has the molecular formula C25H22ClN5O and a molecular weight of 443.94 g/mol. Its IUPAC name is [9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol.

Molecular Properties

Compound Name[9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol
PubChem CID164621692
Molecular FormulaC25H22ClN5O
Molecular Weight443.94 g/mol
Exact Mass443.15
IUPAC Name[9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol
SMILESCc1nc(CO)cc2c3ccccc3n(Cc3cn(C/C=C/c4ccc(Cl)cc4)nn3)c12
InChIInChI=1S/C25H22ClN5O/c1-17-25-23(13-20(16-32)27-17)22-6-2-3-7-24(22)31(25)15-21-14-30(29-28-21)12-4-5-18-8-10-19(26)11-9-18/h2-11,13-14,32H,12,15-16H2,1H3/b5-4+
InChIKeyWLEBTEOTBWOTOY-SNAWJCMRSA-N
XLogP5.00
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol 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-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol?
The IUPAC name of [9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol (CID 164621692) is [9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol.
What is the SMILES notation for [9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol?
The canonical SMILES for [9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol is Cc1nc(CO)cc2c3ccccc3n(Cc3cn(C/C=C/c4ccc(Cl)cc4)nn3)c12.
What is the InChIKey of [9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol?
The InChIKey is WLEBTEOTBWOTOY-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H22ClN5O/c1-17-25-23(13-20(16-32)27-17)22-6-2-3-7-24(22)31(25)15-21-14-30(29-28-21)12-4-5-18-8-10-19(26)11-9-18/h2-11,13-14,32H,12,15-16H2,1H3/b5-4+.
What are the key properties of [9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol?
[9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol has a molecular weight of 443.94 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indol-3-yl]methanol is sourced from PubChem (CID 164621692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).