methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate

C18H14N6O3 — CID 90788686

IUPACmethyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C=N/c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C18H14N6O3/c1-27-18(26)11-4-7-13-14(17(25)20-15(13)8-11)9-19-12-5-2-10(3-6-12)16-21-23-24-22-16/h2-9,14H,1H3,(H,20,25)(H,21,22,23,24)/b19-9+
InChIKeyAJATXZCBISSKQI-DJKKODMXSA-N
MW362.35 g/mol
LogP2.09
Rot. Bonds4

About methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate

methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate (PubChem CID 90788686) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate
PubChem CID90788686
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Namemethyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C=N/c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C18H14N6O3/c1-27-18(26)11-4-7-13-14(17(25)20-15(13)8-11)9-19-12-5-2-10(3-6-12)16-21-23-24-22-16/h2-9,14H,1H3,(H,20,25)(H,21,22,23,24)/b19-9+
InChIKeyAJATXZCBISSKQI-DJKKODMXSA-N
XLogP2.09
TPSA122.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate (CID 90788686) is methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C=N/c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate?
The InChIKey is AJATXZCBISSKQI-DJKKODMXSA-N. The full InChI is InChI=1S/C18H14N6O3/c1-27-18(26)11-4-7-13-14(17(25)20-15(13)8-11)9-19-12-5-2-10(3-6-12)16-21-23-24-22-16/h2-9,14H,1H3,(H,20,25)(H,21,22,23,24)/b19-9+.
What are the key properties of methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate?
methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate has a molecular weight of 362.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90788686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).