ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate

C18H16ClNO3S — CID 146173933

IUPACethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccc(OC)cc1
InChIInChI=1S/C18H16ClNO3S/c1-3-23-18(21)16-17(14-10-11(19)4-9-15(14)20-16)24-13-7-5-12(22-2)6-8-13/h4-10,20H,3H2,1-2H3
InChIKeySQXFVEJVZRWYHT-UHFFFAOYSA-N
MW361.85 g/mol
LogP5.16
Rot. Bonds5

About ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate

ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate (PubChem CID 146173933) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
PubChem CID146173933
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Nameethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccc(OC)cc1
InChIInChI=1S/C18H16ClNO3S/c1-3-23-18(21)16-17(14-10-11(19)4-9-15(14)20-16)24-13-7-5-12(22-2)6-8-13/h4-10,20H,3H2,1-2H3
InChIKeySQXFVEJVZRWYHT-UHFFFAOYSA-N
XLogP5.16
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.85
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate
CID 10903684
5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid
CID 11545071
ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
CID 135939797
ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
CID 66765354
ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 102170434
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671
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-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
CID 94830137

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate (CID 146173933) is ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccc(OC)cc1.
What is the InChIKey of ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate?
The InChIKey is SQXFVEJVZRWYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-3-23-18(21)16-17(14-10-11(19)4-9-15(14)20-16)24-13-7-5-12(22-2)6-8-13/h4-10,20H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate?
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate has a molecular weight of 361.85 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 146173933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).