2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid

C23H19ClN2O2S — CID 56838461

IUPAC2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid
SMILESCc1cncc(-n2c(C)c(Sc3cccc(CC(=O)O)c3)c3ccc(Cl)cc32)c1
InChIInChI=1S/C23H19ClN2O2S/c1-14-8-18(13-25-12-14)26-15(2)23(20-7-6-17(24)11-21(20)26)29-19-5-3-4-16(9-19)10-22(27)28/h3-9,11-13H,10H2,1-2H3,(H,27,28)
InChIKeyVUXNNGLEIKFXJH-UHFFFAOYSA-N
MW422.94 g/mol
LogP6.07
Rot. Bonds5

About 2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid

2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid (PubChem CID 56838461) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid
PubChem CID56838461
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid
SMILESCc1cncc(-n2c(C)c(Sc3cccc(CC(=O)O)c3)c3ccc(Cl)cc32)c1
InChIInChI=1S/C23H19ClN2O2S/c1-14-8-18(13-25-12-14)26-15(2)23(20-7-6-17(24)11-21(20)26)29-19-5-3-4-16(9-19)10-22(27)28/h3-9,11-13H,10H2,1-2H3,(H,27,28)
InChIKeyVUXNNGLEIKFXJH-UHFFFAOYSA-N
XLogP6.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid (CID 56838461) is 2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid is Cc1cncc(-n2c(C)c(Sc3cccc(CC(=O)O)c3)c3ccc(Cl)cc32)c1.
What is the InChIKey of 2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid?
The InChIKey is VUXNNGLEIKFXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-14-8-18(13-25-12-14)26-15(2)23(20-7-6-17(24)11-21(20)26)29-19-5-3-4-16(9-19)10-22(27)28/h3-9,11-13H,10H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid?
2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid has a molecular weight of 422.94 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 56838461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).