2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C16H13N3O6S — CID 11516319

IUPAC2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O6S/c1-10-14(9-15(20)21)13-3-2-8-17-16(13)18(10)26(24,25)12-6-4-11(5-7-12)19(22)23/h2-8H,9H2,1H3,(H,20,21)
InChIKeyJTDZITUKXHOIAB-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.12
Rot. Bonds5

About 2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11516319) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is 2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11516319
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Name2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O6S/c1-10-14(9-15(20)21)13-3-2-8-17-16(13)18(10)26(24,25)12-6-4-11(5-7-12)19(22)23/h2-8H,9H2,1H3,(H,20,21)
InChIKeyJTDZITUKXHOIAB-UHFFFAOYSA-N
XLogP2.12
TPSA132.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Fevipiprant
CID 23582412
Qav-680
CID 11508736
2-(1-(3-cyano-4-fluorophenylsulfonyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11494496
2-(1-(3-chlorophenylsulfonyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11516114
[1-(4-Methanesulfinyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11530248
2-(2-methyl-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11551917
2-(2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11573475
[1-(4-Methanesulfonyl-3-trifluoromethyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11575484
2-(1-(4-chlorophenylsulfonyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11588648
[1-(4-ethanesulfonyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11603173
(1-Benzyl-2-methyl-1h-pyrrolo[2,3-b]pyridin-3-yl)-acetic acid
CID 11608862
2-[2-Methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11652270

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11516319) is 2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is JTDZITUKXHOIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S/c1-10-14(9-15(20)21)13-3-2-8-17-16(13)18(10)26(24,25)12-6-4-11(5-7-12)19(22)23/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 375.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(4-nitrophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11516319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).