2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid

C21H16ClN3O2S — CID 11281300

IUPAC2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(Cl)cc2)c2c(-c3cnccn3)cccc2n1CC(=O)O
InChIInChI=1S/C21H16ClN3O2S/c1-13-21(28-15-7-5-14(22)6-8-15)20-16(17-11-23-9-10-24-17)3-2-4-18(20)25(13)12-19(26)27/h2-11H,12H2,1H3,(H,26,27)
InChIKeyMHBLRRVMUPLWSD-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.30
Rot. Bonds5

About 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid

2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid (PubChem CID 11281300) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid
PubChem CID11281300
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(Cl)cc2)c2c(-c3cnccn3)cccc2n1CC(=O)O
InChIInChI=1S/C21H16ClN3O2S/c1-13-21(28-15-7-5-14(22)6-8-15)20-16(17-11-23-9-10-24-17)3-2-4-18(20)25(13)12-19(26)27/h2-11H,12H2,1H3,(H,26,27)
InChIKeyMHBLRRVMUPLWSD-UHFFFAOYSA-N
XLogP5.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid (CID 11281300) is 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid is Cc1c(Sc2ccc(Cl)cc2)c2c(-c3cnccn3)cccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid?
The InChIKey is MHBLRRVMUPLWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-13-21(28-15-7-5-14(22)6-8-15)20-16(17-11-23-9-10-24-17)3-2-4-18(20)25(13)12-19(26)27/h2-11H,12H2,1H3,(H,26,27).
What are the key properties of 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid?
2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid has a molecular weight of 409.90 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid is sourced from PubChem (CID 11281300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).