2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C17H12ClN3O4S — CID 67219800

IUPAC2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C17H12ClN3O4S/c1-10-14(8-16(22)23)13-3-2-6-20-17(13)21(10)26(24,25)15-7-12(18)5-4-11(15)9-19/h2-7H,8H2,1H3,(H,22,23)
InChIKeyGRXLSOPKHHEGMZ-UHFFFAOYSA-N
MW389.82 g/mol
LogP2.73
Rot. Bonds4

About 2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 67219800) has the molecular formula C17H12ClN3O4S and a molecular weight of 389.82 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID67219800
Molecular FormulaC17H12ClN3O4S
Molecular Weight389.82 g/mol
Exact Mass389.02
IUPAC Name2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C17H12ClN3O4S/c1-10-14(8-16(22)23)13-3-2-6-20-17(13)21(10)26(24,25)15-7-12(18)5-4-11(15)9-19/h2-7H,8H2,1H3,(H,22,23)
InChIKeyGRXLSOPKHHEGMZ-UHFFFAOYSA-N
XLogP2.73
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid with MolForge

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Related Compounds

2-[1-(4-cyano-3-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219328
2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11545911
2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid
CID 11338250
2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11674088
2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 16749864
2-[1-[(4-aminophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11673768
2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219287
2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219856
4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid
CID 43245320
2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 139409294
2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 23582412
1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371022

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 67219800) is 2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is GRXLSOPKHHEGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O4S/c1-10-14(8-16(22)23)13-3-2-6-20-17(13)21(10)26(24,25)15-7-12(18)5-4-11(15)9-19/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of 2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 389.82 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 67219800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).