2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid

C21H19N3O4S2 — CID 68692637

IUPAC2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(S(C)(=O)=O)cc2)c2cc(-c3ccn[nH]3)ccc2n1CC(=O)O
InChIInChI=1S/C21H19N3O4S2/c1-13-21(29-15-4-6-16(7-5-15)30(2,27)28)17-11-14(18-9-10-22-23-18)3-8-19(17)24(13)12-20(25)26/h3-11H,12H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyPFBGJTZYRPPRMB-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.98
Rot. Bonds6

About 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid

2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid (PubChem CID 68692637) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid
PubChem CID68692637
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Name2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(S(C)(=O)=O)cc2)c2cc(-c3ccn[nH]3)ccc2n1CC(=O)O
InChIInChI=1S/C21H19N3O4S2/c1-13-21(29-15-4-6-16(7-5-15)30(2,27)28)17-11-14(18-9-10-22-23-18)3-8-19(17)24(13)12-20(25)26/h3-11H,12H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyPFBGJTZYRPPRMB-UHFFFAOYSA-N
XLogP3.98
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid (CID 68692637) is 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid is Cc1c(Sc2ccc(S(C)(=O)=O)cc2)c2cc(-c3ccn[nH]3)ccc2n1CC(=O)O.
What is the InChIKey of 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid?
The InChIKey is PFBGJTZYRPPRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-13-21(29-15-4-6-16(7-5-15)30(2,27)28)17-11-14(18-9-10-22-23-18)3-8-19(17)24(13)12-20(25)26/h3-11H,12H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid?
2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid has a molecular weight of 441.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 68692637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).