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

C38H36N8O — CID 155515376

IUPAC1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
SMILESC/C(=C\c1ccccc1)Cn1cc(COc2ccc3c4ccnc(C)c4n(Cc4cn(C/C(C)=C/c5ccccc5)nn4)c3c2)nn1
InChIInChI=1S/C38H36N8O/c1-27(18-30-10-6-4-7-11-30)21-44-23-32(40-42-44)25-46-37-20-34(14-15-35(37)36-16-17-39-29(3)38(36)46)47-26-33-24-45(43-41-33)22-28(2)19-31-12-8-5-9-13-31/h4-20,23-24H,21-22,25-26H2,1-3H3/b27-18+,28-19+
InChIKeyJNIPZPHDSUHYLI-UKOHILRMSA-N
MW620.76 g/mol
LogP7.52
Rot. Bonds11

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

1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole (PubChem CID 155515376) has the molecular formula C38H36N8O and a molecular weight of 620.76 g/mol. Its IUPAC name is 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
PubChem CID155515376
Molecular FormulaC38H36N8O
Molecular Weight620.76 g/mol
Exact Mass620.30
IUPAC Name1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
SMILESC/C(=C\c1ccccc1)Cn1cc(COc2ccc3c4ccnc(C)c4n(Cc4cn(C/C(C)=C/c5ccccc5)nn4)c3c2)nn1
InChIInChI=1S/C38H36N8O/c1-27(18-30-10-6-4-7-11-30)21-44-23-32(40-42-44)25-46-37-20-34(14-15-35(37)36-16-17-39-29(3)38(36)46)47-26-33-24-45(43-41-33)22-28(2)19-31-12-8-5-9-13-31/h4-20,23-24H,21-22,25-26H2,1-3H3/b27-18+,28-19+
InChIKeyJNIPZPHDSUHYLI-UKOHILRMSA-N
XLogP7.52
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole?
The IUPAC name of 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole (CID 155515376) is 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole is C/C(=C\c1ccccc1)Cn1cc(COc2ccc3c4ccnc(C)c4n(Cc4cn(C/C(C)=C/c5ccccc5)nn4)c3c2)nn1.
What is the InChIKey of 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole?
The InChIKey is JNIPZPHDSUHYLI-UKOHILRMSA-N. The full InChI is InChI=1S/C38H36N8O/c1-27(18-30-10-6-4-7-11-30)21-44-23-32(40-42-44)25-46-37-20-34(14-15-35(37)36-16-17-39-29(3)38(36)46)47-26-33-24-45(43-41-33)22-28(2)19-31-12-8-5-9-13-31/h4-20,23-24H,21-22,25-26H2,1-3H3/b27-18+,28-19+.
What are the key properties of 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole?
1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole has a molecular weight of 620.76 g/mol, XLogP of 7.52, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole is sourced from PubChem (CID 155515376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).