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

C25H21F2N5O — CID 155563269

IUPAC9-[[1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C)c3n(Cc3cn(C/C=C/c4ccc(F)c(F)c4)nn3)c2c1
InChIInChI=1S/C25H21F2N5O/c1-16-25-21(9-10-28-16)20-7-6-19(33-2)13-24(20)32(25)15-18-14-31(30-29-18)11-3-4-17-5-8-22(26)23(27)12-17/h3-10,12-14H,11,15H2,1-2H3/b4-3+
InChIKeyVCDRJCTVECCNPU-ONEGZZNKSA-N
MW445.47 g/mol
LogP5.14
Rot. Bonds6

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

9-[[1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole (PubChem CID 155563269) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is 9-[[1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[[1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
PubChem CID155563269
Molecular FormulaC25H21F2N5O
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name9-[[1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C)c3n(Cc3cn(C/C=C/c4ccc(F)c(F)c4)nn3)c2c1
InChIInChI=1S/C25H21F2N5O/c1-16-25-21(9-10-28-16)20-7-6-19(33-2)13-24(20)32(25)15-18-14-31(30-29-18)11-3-4-17-5-8-22(26)23(27)12-17/h3-10,12-14H,11,15H2,1-2H3/b4-3+
InChIKeyVCDRJCTVECCNPU-ONEGZZNKSA-N
XLogP5.14
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[[1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
The IUPAC name of 9-[[1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole (CID 155563269) is 9-[[1-[(E)-3-(3,4-difluorophenyl)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-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 9-[[1-[(E)-3-(3,4-difluorophenyl)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)c(F)c4)nn3)c2c1.
What is the InChIKey of 9-[[1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
The InChIKey is VCDRJCTVECCNPU-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H21F2N5O/c1-16-25-21(9-10-28-16)20-7-6-19(33-2)13-24(20)32(25)15-18-14-31(30-29-18)11-3-4-17-5-8-22(26)23(27)12-17/h3-10,12-14H,11,15H2,1-2H3/b4-3+.
What are the key properties of 9-[[1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
9-[[1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole has a molecular weight of 445.47 g/mol, XLogP of 5.14, 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-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 155563269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).