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

C38H36N8O3 — CID 155535158

IUPAC7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc(/C=C/Cn2cc(COc3ccc4c5ccnc(C)c5n(Cc5cn(C/C=C/c6ccc(OC)cc6)nn5)c4c3)nn2)cc1
InChIInChI=1S/C38H36N8O3/c1-27-38-36(18-19-39-27)35-17-16-34(49-26-31-24-45(43-41-31)21-5-7-29-10-14-33(48-3)15-11-29)22-37(35)46(38)25-30-23-44(42-40-30)20-4-6-28-8-12-32(47-2)13-9-28/h4-19,22-24H,20-21,25-26H2,1-3H3/b6-4+,7-5+
InChIKeySCYRPRQNVBGRSX-YDFGWWAZSA-N
MW652.76 g/mol
LogP6.75
Rot. Bonds13

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

7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole (PubChem CID 155535158) has the molecular formula C38H36N8O3 and a molecular weight of 652.76 g/mol. Its IUPAC name is 7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
PubChem CID155535158
Molecular FormulaC38H36N8O3
Molecular Weight652.76 g/mol
Exact Mass652.29
IUPAC Name7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc(/C=C/Cn2cc(COc3ccc4c5ccnc(C)c5n(Cc5cn(C/C=C/c6ccc(OC)cc6)nn5)c4c3)nn2)cc1
InChIInChI=1S/C38H36N8O3/c1-27-38-36(18-19-39-27)35-17-16-34(49-26-31-24-45(43-41-31)21-5-7-29-10-14-33(48-3)15-11-29)22-37(35)46(38)25-30-23-44(42-40-30)20-4-6-28-8-12-32(47-2)13-9-28/h4-19,22-24H,20-21,25-26H2,1-3H3/b6-4+,7-5+
InChIKeySCYRPRQNVBGRSX-YDFGWWAZSA-N
XLogP6.75
TPSA106.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?
The IUPAC name of 7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole (CID 155535158) is 7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for 7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole is COc1ccc(/C=C/Cn2cc(COc3ccc4c5ccnc(C)c5n(Cc5cn(C/C=C/c6ccc(OC)cc6)nn5)c4c3)nn2)cc1.
What is the InChIKey of 7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?
The InChIKey is SCYRPRQNVBGRSX-YDFGWWAZSA-N. The full InChI is InChI=1S/C38H36N8O3/c1-27-38-36(18-19-39-27)35-17-16-34(49-26-31-24-45(43-41-31)21-5-7-29-10-14-33(48-3)15-11-29)22-37(35)46(38)25-30-23-44(42-40-30)20-4-6-28-8-12-32(47-2)13-9-28/h4-19,22-24H,20-21,25-26H2,1-3H3/b6-4+,7-5+.
What are the key properties of 7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?
7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole has a molecular weight of 652.76 g/mol, XLogP of 6.75, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 155535158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).