3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid

C22H17ClN2O2S — CID 56838028

IUPAC3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid
SMILESCc1ccc(-n2c(C)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C22H17ClN2O2S/c1-13-6-8-17(12-24-13)25-14(2)21(19-9-7-16(23)11-20(19)25)28-18-5-3-4-15(10-18)22(26)27/h3-12H,1-2H3,(H,26,27)
InChIKeyDAYVOFWEBKFYOD-UHFFFAOYSA-N
MW408.91 g/mol
LogP6.15
Rot. Bonds4

About 3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid

3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid (PubChem CID 56838028) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is 3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid
PubChem CID56838028
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid
SMILESCc1ccc(-n2c(C)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C22H17ClN2O2S/c1-13-6-8-17(12-24-13)25-14(2)21(19-9-7-16(23)11-20(19)25)28-18-5-3-4-15(10-18)22(26)27/h3-12H,1-2H3,(H,26,27)
InChIKeyDAYVOFWEBKFYOD-UHFFFAOYSA-N
XLogP6.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid (CID 56838028) is 3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid is Cc1ccc(-n2c(C)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cn1.
What is the InChIKey of 3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid?
The InChIKey is DAYVOFWEBKFYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-13-6-8-17(12-24-13)25-14(2)21(19-9-7-16(23)11-20(19)25)28-18-5-3-4-15(10-18)22(26)27/h3-12H,1-2H3,(H,26,27).
What are the key properties of 3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid?
3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid has a molecular weight of 408.91 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 56838028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).