3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid

C17H14ClNO2S — CID 56840629

IUPAC3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid
SMILESCc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1C
InChIInChI=1S/C17H14ClNO2S/c1-10-16(14-7-6-12(18)9-15(14)19(10)2)22-13-5-3-4-11(8-13)17(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyMZXTWQCBLHBIKZ-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.99
Rot. Bonds3

About 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid

3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid (PubChem CID 56840629) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid
PubChem CID56840629
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid
SMILESCc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1C
InChIInChI=1S/C17H14ClNO2S/c1-10-16(14-7-6-12(18)9-15(14)19(10)2)22-13-5-3-4-11(8-13)17(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyMZXTWQCBLHBIKZ-UHFFFAOYSA-N
XLogP4.99
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid?
The IUPAC name of 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid (CID 56840629) is 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid is Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1C.
What is the InChIKey of 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid?
The InChIKey is MZXTWQCBLHBIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-10-16(14-7-6-12(18)9-15(14)19(10)2)22-13-5-3-4-11(8-13)17(20)21/h3-9H,1-2H3,(H,20,21).
What are the key properties of 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid?
3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid has a molecular weight of 331.82 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 56840629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).