2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid

C11H9Cl2NO2S — CID 57240301

IUPAC2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1c[nH]c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C11H9Cl2NO2S/c12-8-1-7-6(4-17-5-11(15)16)3-14-10(7)2-9(8)13/h1-3,14H,4-5H2,(H,15,16)
InChIKeyAUEHXDQKJZNESL-UHFFFAOYSA-N
MW290.17 g/mol
LogP3.79
Rot. Bonds4

About 2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid

2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid (PubChem CID 57240301) has the molecular formula C11H9Cl2NO2S and a molecular weight of 290.17 g/mol. Its IUPAC name is 2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid
PubChem CID57240301
Molecular FormulaC11H9Cl2NO2S
Molecular Weight290.17 g/mol
Exact Mass288.97
IUPAC Name2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1c[nH]c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C11H9Cl2NO2S/c12-8-1-7-6(4-17-5-11(15)16)3-14-10(7)2-9(8)13/h1-3,14H,4-5H2,(H,15,16)
InChIKeyAUEHXDQKJZNESL-UHFFFAOYSA-N
XLogP3.79
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[6-chloro-5-(methylidene-λ3-iodanyl)-1H-indol-3-yl]propan-2-one
CID 163768775
5-chloro-3-(ethylsulfanylmethyl)-1H-indole
CID 57132711
2-(7-chloro-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84700341
5-bromo-6-chloro-1H-indol-3-ol;butanoic acid
CID 66685115
2-[5-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 22485718
4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one
CID 82499388
2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid
CID 166609238
2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid
CID 66573806
6-bromo-3-(ethylsulfanylmethyl)-1H-indole
CID 57138871
2-[(2-carbamoylphenyl)methylsulfanyl]acetic acid
CID 24694851
2-(5-amino-1H-indol-3-yl)acetic acid
CID 24974925
2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 57320278

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid (CID 57240301) is 2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1c[nH]c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid?
The InChIKey is AUEHXDQKJZNESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2S/c12-8-1-7-6(4-17-5-11(15)16)3-14-10(7)2-9(8)13/h1-3,14H,4-5H2,(H,15,16).
What are the key properties of 2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid?
2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid has a molecular weight of 290.17 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 57240301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).