2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid

C18H15Cl3N2O5S — CID 87538725

IUPAC2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C18H15Cl3N2O5S/c1-18(2,17(24)25)28-9-10-8-12-13(6-7-15(20)22-12)23(10)29(26,27)14-5-3-4-11(19)16(14)21/h3-8H,9H2,1-2H3,(H,24,25)
InChIKeyZXKCQJZXQUCTGN-UHFFFAOYSA-N
MW477.75 g/mol
LogP4.61
Rot. Bonds6

About 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid

2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid (PubChem CID 87538725) has the molecular formula C18H15Cl3N2O5S and a molecular weight of 477.75 g/mol. Its IUPAC name is 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
PubChem CID87538725
Molecular FormulaC18H15Cl3N2O5S
Molecular Weight477.75 g/mol
Exact Mass475.98
IUPAC Name2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C18H15Cl3N2O5S/c1-18(2,17(24)25)28-9-10-8-12-13(6-7-15(20)22-12)23(10)29(26,27)14-5-3-4-11(19)16(14)21/h3-8H,9H2,1-2H3,(H,24,25)
InChIKeyZXKCQJZXQUCTGN-UHFFFAOYSA-N
XLogP4.61
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.75
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid (CID 87538725) is 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid is CC(C)(OCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is ZXKCQJZXQUCTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O5S/c1-18(2,17(24)25)28-9-10-8-12-13(6-7-15(20)22-12)23(10)29(26,27)14-5-3-4-11(19)16(14)21/h3-8H,9H2,1-2H3,(H,24,25).
What are the key properties of 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid?
2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 477.75 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 87538725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).