ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate

C19H18N2O2S — CID 172740118

IUPACethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(C)c2ccccc2n1-c1cccc(C(N)=S)c1
InChIInChI=1S/C19H18N2O2S/c1-3-23-19(22)17-12(2)15-9-4-5-10-16(15)21(17)14-8-6-7-13(11-14)18(20)24/h4-11H,3H2,1-2H3,(H2,20,24)
InChIKeyIZGGXGZEZMHGKW-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.75
Rot. Bonds4

About ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate

ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate (PubChem CID 172740118) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate
PubChem CID172740118
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Nameethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(C)c2ccccc2n1-c1cccc(C(N)=S)c1
InChIInChI=1S/C19H18N2O2S/c1-3-23-19(22)17-12(2)15-9-4-5-10-16(15)21(17)14-8-6-7-13(11-14)18(20)24/h4-11H,3H2,1-2H3,(H2,20,24)
InChIKeyIZGGXGZEZMHGKW-UHFFFAOYSA-N
XLogP3.75
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate
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ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate
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ethyl 1-benzoyl-3-bromoindole-2-carboxylate
CID 68975642
ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate
CID 123210492
diethyl benzene-1,3-dicarboxylate
CID 12491
[3-(3-carbazol-9-ylbenzoyl)phenyl]-(3-carbazol-9-ylphenyl)methanone
CID 58084752
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
ethyl 2-(2-methyl-1-phenylindol-3-yl)acetate
CID 10541758
ethyl 2-(methylaminomethyl)-1-phenylindole-3-carboxylate
CID 170071224

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate?
The IUPAC name of ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate (CID 172740118) is ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate?
The canonical SMILES for ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate is CCOC(=O)c1c(C)c2ccccc2n1-c1cccc(C(N)=S)c1.
What is the InChIKey of ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate?
The InChIKey is IZGGXGZEZMHGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-3-23-19(22)17-12(2)15-9-4-5-10-16(15)21(17)14-8-6-7-13(11-14)18(20)24/h4-11H,3H2,1-2H3,(H2,20,24).
What are the key properties of ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate?
ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate is sourced from PubChem (CID 172740118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).