tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate

C17H19N7O2 — CID 169346749

IUPACtert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(NC=C(C#N)c3nn[nH]n3)cccc21
InChIInChI=1S/C17H19N7O2/c1-17(2,3)26-16(25)24-8-7-12-13(5-4-6-14(12)24)19-10-11(9-18)15-20-22-23-21-15/h4-6,10,19H,7-8H2,1-3H3,(H,20,21,22,23)
InChIKeyFKAHZRXAZQYYLJ-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.47
Rot. Bonds3

About tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate

tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate (PubChem CID 169346749) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate
PubChem CID169346749
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Nametert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(NC=C(C#N)c3nn[nH]n3)cccc21
InChIInChI=1S/C17H19N7O2/c1-17(2,3)26-16(25)24-8-7-12-13(5-4-6-14(12)24)19-10-11(9-18)15-20-22-23-21-15/h4-6,10,19H,7-8H2,1-3H3,(H,20,21,22,23)
InChIKeyFKAHZRXAZQYYLJ-UHFFFAOYSA-N
XLogP2.47
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate (CID 169346749) is tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2c(NC=C(C#N)c3nn[nH]n3)cccc21.
What is the InChIKey of tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate?
The InChIKey is FKAHZRXAZQYYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-17(2,3)26-16(25)24-8-7-12-13(5-4-6-14(12)24)19-10-11(9-18)15-20-22-23-21-15/h4-6,10,19H,7-8H2,1-3H3,(H,20,21,22,23).
What are the key properties of tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate?
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 169346749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).