ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate

C13H12N2O3S — CID 53337739

IUPACethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1N=C=S
InChIInChI=1S/C13H12N2O3S/c1-3-18-13(16)12-11(14-7-19)9-6-8(17-2)4-5-10(9)15-12/h4-6,15H,3H2,1-2H3
InChIKeyHSEFEIAUODFRGS-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.09
Rot. Bonds4

About ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate

ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate (PubChem CID 53337739) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate
PubChem CID53337739
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Nameethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1N=C=S
InChIInChI=1S/C13H12N2O3S/c1-3-18-13(16)12-11(14-7-19)9-6-8(17-2)4-5-10(9)15-12/h4-6,15H,3H2,1-2H3
InChIKeyHSEFEIAUODFRGS-UHFFFAOYSA-N
XLogP3.09
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671
ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
CID 141442402
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate
CID 90760958
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate
CID 651973
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566
ethyl 3-[(2-hydroxy-2,2-diphenylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 3731101
ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
CID 94949097
ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate
CID 177265540

Frequently Asked Questions

What is the IUPAC name of ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate (CID 53337739) is ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=C=S.
What is the InChIKey of ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate?
The InChIKey is HSEFEIAUODFRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-3-18-13(16)12-11(14-7-19)9-6-8(17-2)4-5-10(9)15-12/h4-6,15H,3H2,1-2H3.
What are the key properties of ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate?
ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 53337739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).