ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate

C29H25N5O3 — CID 155553451

IUPACethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4ccc(C#N)cc4)nn3)cc12
InChIInChI=1S/C29H25N5O3/c1-3-36-29(35)28-20(2)33(17-22-7-5-4-6-8-22)27-14-13-25(15-26(27)28)37-19-23-18-34(32-31-23)24-11-9-21(16-30)10-12-24/h4-15,18H,3,17,19H2,1-2H3
InChIKeyMDVDJDOUHUHCCB-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.21
Rot. Bonds8

About ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate

ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate (PubChem CID 155553451) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
PubChem CID155553451
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC Nameethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4ccc(C#N)cc4)nn3)cc12
InChIInChI=1S/C29H25N5O3/c1-3-36-29(35)28-20(2)33(17-22-7-5-4-6-8-22)27-14-13-25(15-26(27)28)37-19-23-18-34(32-31-23)24-11-9-21(16-30)10-12-24/h4-15,18H,3,17,19H2,1-2H3
InChIKeyMDVDJDOUHUHCCB-UHFFFAOYSA-N
XLogP5.21
TPSA94.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate (CID 155553451) is ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4ccc(C#N)cc4)nn3)cc12.
What is the InChIKey of ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate?
The InChIKey is MDVDJDOUHUHCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-3-36-29(35)28-20(2)33(17-22-7-5-4-6-8-22)27-14-13-25(15-26(27)28)37-19-23-18-34(32-31-23)24-11-9-21(16-30)10-12-24/h4-15,18H,3,17,19H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate?
ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate is sourced from PubChem (CID 155553451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).