3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid

C17H13Cl2NO2S — CID 71625515

IUPAC3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid
SMILESCCc1ccc2c(Sc3ccc(Cl)c(Cl)c3)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C17H13Cl2NO2S/c1-2-9-3-5-11-14(7-9)20-15(17(21)22)16(11)23-10-4-6-12(18)13(19)8-10/h3-8,20H,2H2,1H3,(H,21,22)
InChIKeyGFEHQTBISQVZNP-UHFFFAOYSA-N
MW366.27 g/mol
LogP5.89
Rot. Bonds4

About 3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid

3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid (PubChem CID 71625515) has the molecular formula C17H13Cl2NO2S and a molecular weight of 366.27 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid
PubChem CID71625515
Molecular FormulaC17H13Cl2NO2S
Molecular Weight366.27 g/mol
Exact Mass365.00
IUPAC Name3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid
SMILESCCc1ccc2c(Sc3ccc(Cl)c(Cl)c3)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C17H13Cl2NO2S/c1-2-9-3-5-11-14(7-9)20-15(17(21)22)16(11)23-10-4-6-12(18)13(19)8-10/h3-8,20H,2H2,1H3,(H,21,22)
InChIKeyGFEHQTBISQVZNP-UHFFFAOYSA-N
XLogP5.89
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.27
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid
CID 71625868
3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid
CID 22034357
(2-benzoyl-6-ethyl-1H-indol-3-yl)-phenylmethanone
CID 134938636
ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
CID 66765354
(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone
CID 22513721
methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
CID 135358046
2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid
CID 107112700
6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
CID 142756817
methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate
CID 142453809
N-benzyl-6-methyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513772
5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid
CID 11545071
3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid
CID 71625875

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid (CID 71625515) is 3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid is CCc1ccc2c(Sc3ccc(Cl)c(Cl)c3)c(C(=O)O)[nH]c2c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid?
The InChIKey is GFEHQTBISQVZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO2S/c1-2-9-3-5-11-14(7-9)20-15(17(21)22)16(11)23-10-4-6-12(18)13(19)8-10/h3-8,20H,2H2,1H3,(H,21,22).
What are the key properties of 3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid?
3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid has a molecular weight of 366.27 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 71625515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).