methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate

C17H14ClNO2S — CID 10903684

IUPACmethyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccc(C)cc1
InChIInChI=1S/C17H14ClNO2S/c1-10-3-6-12(7-4-10)22-16-13-9-11(18)5-8-14(13)19-15(16)17(20)21-2/h3-9,19H,1-2H3
InChIKeyBUSXEMBVPOOJEO-UHFFFAOYSA-N
MW331.82 g/mol
LogP5.07
Rot. Bonds3

About methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate

methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate (PubChem CID 10903684) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate
PubChem CID10903684
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Namemethyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccc(C)cc1
InChIInChI=1S/C17H14ClNO2S/c1-10-3-6-12(7-4-10)22-16-13-9-11(18)5-8-14(13)19-15(16)17(20)21-2/h3-9,19H,1-2H3
InChIKeyBUSXEMBVPOOJEO-UHFFFAOYSA-N
XLogP5.07
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.82
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid
CID 11545071
methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate
CID 11143341
5-chloro-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-1H-indole
CID 56683455
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
methyl 5-chloro-3-phenylmethoxy-1H-indole-2-carboxylate
CID 142664195
(5-chloro-3-phenylsulfanyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 86224609
methyl 3-amino-6-methyl-1H-indole-2-carboxylate
CID 4777916
1-chloro-4-methylbenzene;5-chloro-3-(methylsulfamoyl)-1H-indole-2-carboxamide
CID 162220092
ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
CID 66765354
5-chloro-3-methyl-1H-indole-2-carboxamide
CID 14567452

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate (CID 10903684) is methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccc(C)cc1.
What is the InChIKey of methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate?
The InChIKey is BUSXEMBVPOOJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-10-3-6-12(7-4-10)22-16-13-9-11(18)5-8-14(13)19-15(16)17(20)21-2/h3-9,19H,1-2H3.
What are the key properties of methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate?
methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 10903684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).