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

C25H23N5O2 — CID 164621567

IUPAC6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole
SMILESCOc1ccc(/C=C/Cn2cc(COc3ccc4[nH]c5c(C)nccc5c4c3)nn2)cc1
InChIInChI=1S/C25H23N5O2/c1-17-25-22(11-12-26-17)23-14-21(9-10-24(23)27-25)32-16-19-15-30(29-28-19)13-3-4-18-5-7-20(31-2)8-6-18/h3-12,14-15,27H,13,16H2,1-2H3/b4-3+
InChIKeyJWLHPAPUJXVALV-ONEGZZNKSA-N
MW425.49 g/mol
LogP4.92
Rot. Bonds7

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

6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole (PubChem CID 164621567) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole
PubChem CID164621567
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole
SMILESCOc1ccc(/C=C/Cn2cc(COc3ccc4[nH]c5c(C)nccc5c4c3)nn2)cc1
InChIInChI=1S/C25H23N5O2/c1-17-25-22(11-12-26-17)23-14-21(9-10-24(23)27-25)32-16-19-15-30(29-28-19)13-3-4-18-5-7-20(31-2)8-6-18/h3-12,14-15,27H,13,16H2,1-2H3/b4-3+
InChIKeyJWLHPAPUJXVALV-ONEGZZNKSA-N
XLogP4.92
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole?
The IUPAC name of 6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole (CID 164621567) is 6-[[1-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole?
The canonical SMILES for 6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole is COc1ccc(/C=C/Cn2cc(COc3ccc4[nH]c5c(C)nccc5c4c3)nn2)cc1.
What is the InChIKey of 6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole?
The InChIKey is JWLHPAPUJXVALV-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-17-25-22(11-12-26-17)23-14-21(9-10-24(23)27-25)32-16-19-15-30(29-28-19)13-3-4-18-5-7-20(31-2)8-6-18/h3-12,14-15,27H,13,16H2,1-2H3/b4-3+.
What are the key properties of 6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole?
6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole has a molecular weight of 425.49 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 164621567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).