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

C29H28N4O4 — CID 155548099

IUPACethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4ccccc4OC)nn3)cc12
InChIInChI=1S/C29H28N4O4/c1-4-36-29(34)28-20(2)32(17-21-10-6-5-7-11-21)25-15-14-23(16-24(25)28)37-19-22-18-33(31-30-22)26-12-8-9-13-27(26)35-3/h5-16,18H,4,17,19H2,1-3H3
InChIKeyPEYPCLTTYVVGBO-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.34
Rot. Bonds9

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

ethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate (PubChem CID 155548099) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
PubChem CID155548099
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Nameethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4ccccc4OC)nn3)cc12
InChIInChI=1S/C29H28N4O4/c1-4-36-29(34)28-20(2)32(17-21-10-6-5-7-11-21)25-15-14-23(16-24(25)28)37-19-22-18-33(31-30-22)26-12-8-9-13-27(26)35-3/h5-16,18H,4,17,19H2,1-3H3
InChIKeyPEYPCLTTYVVGBO-UHFFFAOYSA-N
XLogP5.34
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.34
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-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate (CID 155548099) is ethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4ccccc4OC)nn3)cc12.
What is the InChIKey of ethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate?
The InChIKey is PEYPCLTTYVVGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-4-36-29(34)28-20(2)32(17-21-10-6-5-7-11-21)25-15-14-23(16-24(25)28)37-19-22-18-33(31-30-22)26-12-8-9-13-27(26)35-3/h5-16,18H,4,17,19H2,1-3H3.
What are the key properties of ethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate?
ethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 5.34, 9 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-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate is sourced from PubChem (CID 155548099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).