ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate

C18H19N5O2 — CID 166063194

IUPACethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)c(C#N)cn3C(C)C)nc1C
InChIInChI=1S/C18H19N5O2/c1-5-25-18(24)17-12(4)20-23(21-17)14-6-7-16-15(8-14)13(9-19)10-22(16)11(2)3/h6-8,10-11H,5H2,1-4H3
InChIKeyAYARZSFVVVTSIZ-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.16
Rot. Bonds4

About ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate

ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate (PubChem CID 166063194) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate
PubChem CID166063194
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Nameethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)c(C#N)cn3C(C)C)nc1C
InChIInChI=1S/C18H19N5O2/c1-5-25-18(24)17-12(4)20-23(21-17)14-6-7-16-15(8-14)13(9-19)10-22(16)11(2)3/h6-8,10-11H,5H2,1-4H3
InChIKeyAYARZSFVVVTSIZ-UHFFFAOYSA-N
XLogP3.16
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate (CID 166063194) is ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nn(-c2ccc3c(c2)c(C#N)cn3C(C)C)nc1C.
What is the InChIKey of ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate?
The InChIKey is AYARZSFVVVTSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-5-25-18(24)17-12(4)20-23(21-17)14-6-7-16-15(8-14)13(9-19)10-22(16)11(2)3/h6-8,10-11H,5H2,1-4H3.
What are the key properties of ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate?
ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 166063194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).