ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate

C18H16ClNO2S — CID 71625158

IUPACethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C)cc2c1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO2S/c1-3-22-18(21)16-17(23-13-7-5-12(19)6-8-13)14-10-11(2)4-9-15(14)20-16/h4-10,20H,3H2,1-2H3
InChIKeyQMPJJGKATRZDOQ-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.46
Rot. Bonds4

About ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate

ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate (PubChem CID 71625158) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
PubChem CID71625158
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Nameethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C)cc2c1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO2S/c1-3-22-18(21)16-17(23-13-7-5-12(19)6-8-13)14-10-11(2)4-9-15(14)20-16/h4-10,20H,3H2,1-2H3
InChIKeyQMPJJGKATRZDOQ-UHFFFAOYSA-N
XLogP5.46
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate
CID 10903684
ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
CID 66765354
ethyl 3,6-dimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19603453
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
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-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate
CID 46210296
2-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]acetamide
CID 90480445
3-(4-chlorophenyl)sulfanyl-N-propyl-1H-indole-2-carboxamide
CID 6623806
ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
CID 94830137
ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate
CID 127032041
ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 68702715

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate (CID 71625158) is ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(C)cc2c1Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate?
The InChIKey is QMPJJGKATRZDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-3-22-18(21)16-17(23-13-7-5-12(19)6-8-13)14-10-11(2)4-9-15(14)20-16/h4-10,20H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate?
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate has a molecular weight of 345.85 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 71625158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).