3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid

C18H15Cl2NO2S — CID 71625875

IUPAC3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid
SMILESCc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c(CCC(=O)O)[nH]c2c1
InChIInChI=1S/C18H15Cl2NO2S/c1-10-2-3-14-16(6-10)21-15(4-5-17(22)23)18(14)24-13-8-11(19)7-12(20)9-13/h2-3,6-9,21H,4-5H2,1H3,(H,22,23)
InChIKeyPTJYOHPJKDRYQQ-UHFFFAOYSA-N
MW380.30 g/mol
LogP5.95
Rot. Bonds5

About 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid

3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid (PubChem CID 71625875) has the molecular formula C18H15Cl2NO2S and a molecular weight of 380.30 g/mol. Its IUPAC name is 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid
PubChem CID71625875
Molecular FormulaC18H15Cl2NO2S
Molecular Weight380.30 g/mol
Exact Mass379.02
IUPAC Name3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid
SMILESCc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c(CCC(=O)O)[nH]c2c1
InChIInChI=1S/C18H15Cl2NO2S/c1-10-2-3-14-16(6-10)21-15(4-5-17(22)23)18(14)24-13-8-11(19)7-12(20)9-13/h2-3,6-9,21H,4-5H2,1H3,(H,22,23)
InChIKeyPTJYOHPJKDRYQQ-UHFFFAOYSA-N
XLogP5.95
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.30
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]acetamide
CID 90480445
2-(6-methyl-3-phenylsulfanyl-1H-indol-2-yl)acetamide
CID 90480442
6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid
CID 71625868
N-benzyl-6-methyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513772
6-methyl-2-phenyl-3-phenylsulfanyl-1H-indole
CID 138969708
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 68702715
(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone
CID 22513721
3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid
CID 71625515
2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid
CID 56839997
3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid
CID 22034357
3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid
CID 54049187

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid?
The IUPAC name of 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid (CID 71625875) is 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid?
The canonical SMILES for 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid is Cc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c(CCC(=O)O)[nH]c2c1.
What is the InChIKey of 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid?
The InChIKey is PTJYOHPJKDRYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO2S/c1-10-2-3-14-16(6-10)21-15(4-5-17(22)23)18(14)24-13-8-11(19)7-12(20)9-13/h2-3,6-9,21H,4-5H2,1H3,(H,22,23).
What are the key properties of 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid?
3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid has a molecular weight of 380.30 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid is sourced from PubChem (CID 71625875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).