ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate

C16H18N4O2 — CID 169400154

IUPACethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate
SMILESC=CCN1CCc2cc(-c3n[nH]nc3C(=O)OCC)ccc21
InChIInChI=1S/C16H18N4O2/c1-3-8-20-9-7-11-10-12(5-6-13(11)20)14-15(18-19-17-14)16(21)22-4-2/h3,5-6,10H,1,4,7-9H2,2H3,(H,17,18,19)
InChIKeyQQVJHOROPJEKGI-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.20
Rot. Bonds5

About ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate

ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate (PubChem CID 169400154) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate
PubChem CID169400154
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Nameethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate
SMILESC=CCN1CCc2cc(-c3n[nH]nc3C(=O)OCC)ccc21
InChIInChI=1S/C16H18N4O2/c1-3-8-20-9-7-11-10-12(5-6-13(11)20)14-15(18-19-17-14)16(21)22-4-2/h3,5-6,10H,1,4,7-9H2,2H3,(H,17,18,19)
InChIKeyQQVJHOROPJEKGI-UHFFFAOYSA-N
XLogP2.20
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate
CID 169400109
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate
CID 169401852
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401471
ethyl 5-(2,3-dimethylindazol-6-yl)-2H-triazole-4-carboxylate
CID 169401283
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate
CID 169400838
ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate
CID 169400888
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
2,4-diamino-6-(1-prop-2-enyl-2,3-dihydroindol-5-yl)pyrimidine-5-carbonitrile
CID 169397169

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate (CID 169400154) is ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate is C=CCN1CCc2cc(-c3n[nH]nc3C(=O)OCC)ccc21.
What is the InChIKey of ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate?
The InChIKey is QQVJHOROPJEKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-3-8-20-9-7-11-10-12(5-6-13(11)20)14-15(18-19-17-14)16(21)22-4-2/h3,5-6,10H,1,4,7-9H2,2H3,(H,17,18,19).
What are the key properties of ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate?
ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate has a molecular weight of 298.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).