9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole

C26H23N5O3 — CID 155513804

IUPAC9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C)c3n(Cc3cn(C/C=C/c4ccc5c(c4)OCO5)nn3)c2c1
InChIInChI=1S/C26H23N5O3/c1-17-26-22(9-10-27-17)21-7-6-20(32-2)13-23(21)31(26)15-19-14-30(29-28-19)11-3-4-18-5-8-24-25(12-18)34-16-33-24/h3-10,12-14H,11,15-16H2,1-2H3/b4-3+
InChIKeyOHSCQGAONUEHSL-ONEGZZNKSA-N
MW453.50 g/mol
LogP4.59
Rot. Bonds6

About 9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole

9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole (PubChem CID 155513804) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
PubChem CID155513804
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C)c3n(Cc3cn(C/C=C/c4ccc5c(c4)OCO5)nn3)c2c1
InChIInChI=1S/C26H23N5O3/c1-17-26-22(9-10-27-17)21-7-6-20(32-2)13-23(21)31(26)15-19-14-30(29-28-19)11-3-4-18-5-8-24-25(12-18)34-16-33-24/h3-10,12-14H,11,15-16H2,1-2H3/b4-3+
InChIKeyOHSCQGAONUEHSL-ONEGZZNKSA-N
XLogP4.59
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
The IUPAC name of 9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole (CID 155513804) is 9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole is COc1ccc2c3ccnc(C)c3n(Cc3cn(C/C=C/c4ccc5c(c4)OCO5)nn3)c2c1.
What is the InChIKey of 9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
The InChIKey is OHSCQGAONUEHSL-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-17-26-22(9-10-27-17)21-7-6-20(32-2)13-23(21)31(26)15-19-14-30(29-28-19)11-3-4-18-5-8-24-25(12-18)34-16-33-24/h3-10,12-14H,11,15-16H2,1-2H3/b4-3+.
What are the key properties of 9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole?
9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole has a molecular weight of 453.50 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 155513804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).