2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate

C20H18N6O3 — CID 91455663

IUPAC2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate
SMILESCC/C(COC(=O)n1c(O)cc2ccccc21)=N\c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C20H18N6O3/c1-2-15(21-16-9-7-13(8-10-16)19-22-24-25-23-19)12-29-20(28)26-17-6-4-3-5-14(17)11-18(26)27/h3-11,27H,2,12H2,1H3,(H,22,23,24,25)/b21-15+
InChIKeyALMAZAXOEXVIKY-RCCKNPSSSA-N
MW390.40 g/mol
LogP3.69
Rot. Bonds5

About 2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate

2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate (PubChem CID 91455663) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate.

Molecular Properties

Compound Name2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate
PubChem CID91455663
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate
SMILESCC/C(COC(=O)n1c(O)cc2ccccc21)=N\c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C20H18N6O3/c1-2-15(21-16-9-7-13(8-10-16)19-22-24-25-23-19)12-29-20(28)26-17-6-4-3-5-14(17)11-18(26)27/h3-11,27H,2,12H2,1H3,(H,22,23,24,25)/b21-15+
InChIKeyALMAZAXOEXVIKY-RCCKNPSSSA-N
XLogP3.69
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxy-6-phenylindole-1-carboxylate
CID 57179740
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
5-[4-[2,2-diphenyl-1-[4-(2H-tetrazol-5-yl)phenyl]ethenyl]phenyl]-2H-tetrazole
CID 146430659
N-ethoxy-4-(2H-tetrazol-5-yl)benzamide
CID 60717193
pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate
CID 23541057
2-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanamide
CID 91182343
4-[[3-(2H-tetrazol-5-yl)carbazol-9-yl]methyl]benzamide
CID 91473451
methyl 2-[4-(2H-tetrazol-5-yl)phenoxy]acetate
CID 59205718
4-(2H-tetrazol-5-yl)benzohydrazide
CID 43091169
methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate
CID 90788686
CID 175020702
CID 175020702
methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate
CID 110720176

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate?
The IUPAC name of 2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate (CID 91455663) is 2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate.
What is the SMILES notation for 2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate?
The canonical SMILES for 2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate is CC/C(COC(=O)n1c(O)cc2ccccc21)=N\c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate?
The InChIKey is ALMAZAXOEXVIKY-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-2-15(21-16-9-7-13(8-10-16)19-22-24-25-23-19)12-29-20(28)26-17-6-4-3-5-14(17)11-18(26)27/h3-11,27H,2,12H2,1H3,(H,22,23,24,25)/b21-15+.
What are the key properties of 2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate?
2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2H-tetrazol-5-yl)phenyl]iminobutyl 2-hydroxyindole-1-carboxylate is sourced from PubChem (CID 91455663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).