6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole

C24H20FN5O — CID 164622049

IUPAC6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1ccc(OCc3cn(C/C=C/c4cccc(F)c4)nn3)cc12
InChIInChI=1S/C24H20FN5O/c1-16-24-21(9-10-26-16)22-13-20(7-8-23(22)27-24)31-15-19-14-30(29-28-19)11-3-5-17-4-2-6-18(25)12-17/h2-10,12-14,27H,11,15H2,1H3/b5-3+
InChIKeyFCVOYAONLXKDKM-HWKANZROSA-N
MW413.46 g/mol
LogP5.05
Rot. Bonds6

About 6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole

6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole (PubChem CID 164622049) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is 6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole
PubChem CID164622049
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1ccc(OCc3cn(C/C=C/c4cccc(F)c4)nn3)cc12
InChIInChI=1S/C24H20FN5O/c1-16-24-21(9-10-26-16)22-13-20(7-8-23(22)27-24)31-15-19-14-30(29-28-19)11-3-5-17-4-2-6-18(25)12-17/h2-10,12-14,27H,11,15H2,1H3/b5-3+
InChIKeyFCVOYAONLXKDKM-HWKANZROSA-N
XLogP5.05
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole?
The IUPAC name of 6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole (CID 164622049) is 6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole?
The canonical SMILES for 6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole is Cc1nccc2c1[nH]c1ccc(OCc3cn(C/C=C/c4cccc(F)c4)nn3)cc12.
What is the InChIKey of 6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole?
The InChIKey is FCVOYAONLXKDKM-HWKANZROSA-N. The full InChI is InChI=1S/C24H20FN5O/c1-16-24-21(9-10-26-16)22-13-20(7-8-23(22)27-24)31-15-19-14-30(29-28-19)11-3-5-17-4-2-6-18(25)12-17/h2-10,12-14,27H,11,15H2,1H3/b5-3+.
What are the key properties of 6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole?
6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole has a molecular weight of 413.46 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 164622049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).