3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid

C22H16ClNO2S — CID 56837805

IUPAC3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid
SMILESCc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C22H16ClNO2S/c1-14-21(27-18-9-5-6-15(12-18)22(25)26)19-11-10-16(23)13-20(19)24(14)17-7-3-2-4-8-17/h2-13H,1H3,(H,25,26)
InChIKeyQESQUQBNRUZICQ-UHFFFAOYSA-N
MW393.90 g/mol
LogP6.44
Rot. Bonds4

About 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid

3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid (PubChem CID 56837805) has the molecular formula C22H16ClNO2S and a molecular weight of 393.90 g/mol. Its IUPAC name is 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid
PubChem CID56837805
Molecular FormulaC22H16ClNO2S
Molecular Weight393.90 g/mol
Exact Mass393.06
IUPAC Name3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid
SMILESCc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C22H16ClNO2S/c1-14-21(27-18-9-5-6-15(12-18)22(25)26)19-11-10-16(23)13-20(19)24(14)17-7-3-2-4-8-17/h2-13H,1H3,(H,25,26)
InChIKeyQESQUQBNRUZICQ-UHFFFAOYSA-N
XLogP6.44
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid?
The IUPAC name of 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid (CID 56837805) is 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid is Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid?
The InChIKey is QESQUQBNRUZICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2S/c1-14-21(27-18-9-5-6-15(12-18)22(25)26)19-11-10-16(23)13-20(19)24(14)17-7-3-2-4-8-17/h2-13H,1H3,(H,25,26).
What are the key properties of 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid?
3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid has a molecular weight of 393.90 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 56837805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).