ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate

C19H18ClNO2S — CID 127032041

IUPACethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(SC)c1ccccc1
InChIInChI=1S/C19H18ClNO2S/c1-3-23-19(22)17-16(14-11-13(20)9-10-15(14)21-17)18(24-2)12-7-5-4-6-8-12/h4-11,18,21H,3H2,1-2H3
InChIKeyMDXWLYXNYPPKDZ-UHFFFAOYSA-N
MW359.88 g/mol
LogP5.45
Rot. Bonds5

About ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate

ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate (PubChem CID 127032041) has the molecular formula C19H18ClNO2S and a molecular weight of 359.88 g/mol. Its IUPAC name is ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate
PubChem CID127032041
Molecular FormulaC19H18ClNO2S
Molecular Weight359.88 g/mol
Exact Mass359.07
IUPAC Nameethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(SC)c1ccccc1
InChIInChI=1S/C19H18ClNO2S/c1-3-23-19(22)17-16(14-11-13(20)9-10-15(14)21-17)18(24-2)12-7-5-4-6-8-12/h4-11,18,21H,3H2,1-2H3
InChIKeyMDXWLYXNYPPKDZ-UHFFFAOYSA-N
XLogP5.45
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.88
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate
CID 127032350
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
ethyl 6-chloro-4-oxo-3-phenyl-1,9-dihydropyrrolo[2,3-b]quinoline-2-carboxylate
CID 164681090
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
CID 100944788
ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 56942694
bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;ethyl 5-chloro-1-[(4-methylphenyl)methyl]-3-phenylsulfanylindole-2-carboxylate;ethyl 5-chloro-3-phenylsulfanyl-1H-indole-2-carboxylate;methane
CID 160926042
ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 2047704
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205
ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate
CID 59654994

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate (CID 127032041) is ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(SC)c1ccccc1.
What is the InChIKey of ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate?
The InChIKey is MDXWLYXNYPPKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2S/c1-3-23-19(22)17-16(14-11-13(20)9-10-15(14)21-17)18(24-2)12-7-5-4-6-8-12/h4-11,18,21H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate?
ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate has a molecular weight of 359.88 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 127032041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).