2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C18H15N3O5S — CID 67219195

IUPAC2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCOc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1C#N
InChIInChI=1S/C18H15N3O5S/c1-11-15(9-17(22)23)14-4-3-7-20-18(14)21(11)27(24,25)13-6-5-12(10-19)16(8-13)26-2/h3-8H,9H2,1-2H3,(H,22,23)
InChIKeyDIQRXZWSBCYLQK-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.09
Rot. Bonds5

About 2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 67219195) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID67219195
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCOc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1C#N
InChIInChI=1S/C18H15N3O5S/c1-11-15(9-17(22)23)14-4-3-7-20-18(14)21(11)27(24,25)13-6-5-12(10-19)16(8-13)26-2/h3-8H,9H2,1-2H3,(H,22,23)
InChIKeyDIQRXZWSBCYLQK-UHFFFAOYSA-N
XLogP2.09
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 67219195) is 2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is COc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1C#N.
What is the InChIKey of 2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is DIQRXZWSBCYLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-11-15(9-17(22)23)14-4-3-7-20-18(14)21(11)27(24,25)13-6-5-12(10-19)16(8-13)26-2/h3-8H,9H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 385.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyano-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 67219195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).