methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate

C11H10N2O3 — CID 135463087

IUPACmethyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1C=NO
InChIInChI=1S/C11H10N2O3/c1-16-11(14)10-8(6-12-15)7-4-2-3-5-9(7)13-10/h2-6,13,15H,1H3
InChIKeyJHOPJHRKUMGBEK-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.76
Rot. Bonds2

About methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate

methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate (PubChem CID 135463087) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate
PubChem CID135463087
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namemethyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1C=NO
InChIInChI=1S/C11H10N2O3/c1-16-11(14)10-8(6-12-15)7-4-2-3-5-9(7)13-10/h2-6,13,15H,1H3
InChIKeyJHOPJHRKUMGBEK-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 3-formyl-1H-indole-2-carboxylate
CID 143494583
methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117
methyl 3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]quinoline-1-carboxylate
CID 10634802
methyl 3-(3-methoxy-2,3-dioxopropyl)-1H-indole-2-carboxylate
CID 141481995
methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate
CID 46183126
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
1-[3-[(dimethylhydrazinylidene)methyl]-1H-indol-2-yl]-2-phenylethane-1,2-dione
CID 137235388
methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate
CID 141482018
methyl 3-(tetrazol-1-yl)-1H-indole-2-carboxylate
CID 5200311
(NZ)-N-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]hydroxylamine
CID 136702122
ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate
CID 10587751

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate (CID 135463087) is methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1C=NO.
What is the InChIKey of methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate?
The InChIKey is JHOPJHRKUMGBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-16-11(14)10-8(6-12-15)7-4-2-3-5-9(7)13-10/h2-6,13,15H,1H3.
What are the key properties of methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate?
methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 135463087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).