3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid

C22H17ClN2O2S — CID 56837600

IUPAC3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid
SMILESCc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1Cc1ccncc1
InChIInChI=1S/C22H17ClN2O2S/c1-14-21(28-18-4-2-3-16(11-18)22(26)27)19-6-5-17(23)12-20(19)25(14)13-15-7-9-24-10-8-15/h2-12H,13H2,1H3,(H,26,27)
InChIKeyORDHYOOLFYJYSK-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.90
Rot. Bonds5

About 3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid

3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid (PubChem CID 56837600) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is 3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid
PubChem CID56837600
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid
SMILESCc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1Cc1ccncc1
InChIInChI=1S/C22H17ClN2O2S/c1-14-21(28-18-4-2-3-16(11-18)22(26)27)19-6-5-17(23)12-20(19)25(14)13-15-7-9-24-10-8-15/h2-12H,13H2,1H3,(H,26,27)
InChIKeyORDHYOOLFYJYSK-UHFFFAOYSA-N
XLogP5.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.90
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-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid (CID 56837600) is 3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid is Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1Cc1ccncc1.
What is the InChIKey of 3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid?
The InChIKey is ORDHYOOLFYJYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-14-21(28-18-4-2-3-16(11-18)22(26)27)19-6-5-17(23)12-20(19)25(14)13-15-7-9-24-10-8-15/h2-12H,13H2,1H3,(H,26,27).
What are the key properties of 3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid?
3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid has a molecular weight of 408.91 g/mol, XLogP of 5.90, 5 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-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 56837600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).