ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate

C16H18N4O2 — CID 169400838

IUPACethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc2ccn(C(C)C)c2c1
InChIInChI=1S/C16H18N4O2/c1-4-22-16(21)15-14(17-19-18-15)12-6-5-11-7-8-20(10(2)3)13(11)9-12/h5-10H,4H2,1-3H3,(H,17,18,19)
InChIKeyTUQWZUHOJAKKTB-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.18
Rot. Bonds4

About ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate

ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate (PubChem CID 169400838) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate
PubChem CID169400838
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Nameethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc2ccn(C(C)C)c2c1
InChIInChI=1S/C16H18N4O2/c1-4-22-16(21)15-14(17-19-18-15)12-6-5-11-7-8-20(10(2)3)13(11)9-12/h5-10H,4H2,1-3H3,(H,17,18,19)
InChIKeyTUQWZUHOJAKKTB-UHFFFAOYSA-N
XLogP3.18
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate (CID 169400838) is ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc2ccn(C(C)C)c2c1.
What is the InChIKey of ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate?
The InChIKey is TUQWZUHOJAKKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-4-22-16(21)15-14(17-19-18-15)12-6-5-11-7-8-20(10(2)3)13(11)9-12/h5-10H,4H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate?
ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate has a molecular weight of 298.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).