2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

C23H23N3O5S — CID 58130146

IUPAC2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCc1ccc2c(-c3ccn(S(=O)(=O)c4ccc(OC(C)C)cc4)c3)cn(CC(=O)O)c2n1
InChIInChI=1S/C23H23N3O5S/c1-15(2)31-18-5-7-19(8-6-18)32(29,30)26-11-10-17(12-26)21-13-25(14-22(27)28)23-20(21)9-4-16(3)24-23/h4-13,15H,14H2,1-3H3,(H,27,28)
InChIKeyZAOMPLPWOAXMTQ-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.92
Rot. Bonds7

About 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (PubChem CID 58130146) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
PubChem CID58130146
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCc1ccc2c(-c3ccn(S(=O)(=O)c4ccc(OC(C)C)cc4)c3)cn(CC(=O)O)c2n1
InChIInChI=1S/C23H23N3O5S/c1-15(2)31-18-5-7-19(8-6-18)32(29,30)26-11-10-17(12-26)21-13-25(14-22(27)28)23-20(21)9-4-16(3)24-23/h4-13,15H,14H2,1-3H3,(H,27,28)
InChIKeyZAOMPLPWOAXMTQ-UHFFFAOYSA-N
XLogP3.92
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (CID 58130146) is 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is Cc1ccc2c(-c3ccn(S(=O)(=O)c4ccc(OC(C)C)cc4)c3)cn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The InChIKey is ZAOMPLPWOAXMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-15(2)31-18-5-7-19(8-6-18)32(29,30)26-11-10-17(12-26)21-13-25(14-22(27)28)23-20(21)9-4-16(3)24-23/h4-13,15H,14H2,1-3H3,(H,27,28).
What are the key properties of 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid has a molecular weight of 453.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 58130146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).