2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid

C16H13ClN2O2S — CID 11573514

IUPAC2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
SMILESCc1c(Sc2ccc(Cl)cc2)c2ncccc2n1CC(=O)O
InChIInChI=1S/C16H13ClN2O2S/c1-10-16(22-12-6-4-11(17)5-7-12)15-13(3-2-8-18-15)19(10)9-14(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyRPTJDWOOXCUQHW-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.23
Rot. Bonds4

About 2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid

2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid (PubChem CID 11573514) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
PubChem CID11573514
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
SMILESCc1c(Sc2ccc(Cl)cc2)c2ncccc2n1CC(=O)O
InChIInChI=1S/C16H13ClN2O2S/c1-10-16(22-12-6-4-11(17)5-7-12)15-13(3-2-8-18-15)19(10)9-14(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyRPTJDWOOXCUQHW-UHFFFAOYSA-N
XLogP4.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate
CID 91432419
2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
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2-[3-(2-chlorophenyl)sulfanyl-5-fluoro-2,4-dimethylindol-1-yl]acetic acid
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2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid
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ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate
CID 141261636
2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid
CID 68617608
[4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate
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2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid (CID 11573514) is 2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid is Cc1c(Sc2ccc(Cl)cc2)c2ncccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid?
The InChIKey is RPTJDWOOXCUQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-10-16(22-12-6-4-11(17)5-7-12)15-13(3-2-8-18-15)19(10)9-14(20)21/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid?
2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid has a molecular weight of 332.81 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 11573514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).