2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid

C23H20Cl2N4O4S — CID 59276842

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid
SMILESCCc1cc2c(ccn2-c2ccc(C)nn2)cc1N(CC(=O)O)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H20Cl2N4O4S/c1-3-15-8-20-16(6-7-28(20)22-5-4-14(2)26-27-22)9-21(15)29(13-23(30)31)34(32,33)19-11-17(24)10-18(25)12-19/h4-12H,3,13H2,1-2H3,(H,30,31)
InChIKeyUJUQWMYOXGXMIO-UHFFFAOYSA-N
MW519.41 g/mol
LogP4.88
Rot. Bonds7

About 2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid (PubChem CID 59276842) has the molecular formula C23H20Cl2N4O4S and a molecular weight of 519.41 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid
PubChem CID59276842
Molecular FormulaC23H20Cl2N4O4S
Molecular Weight519.41 g/mol
Exact Mass518.06
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid
SMILESCCc1cc2c(ccn2-c2ccc(C)nn2)cc1N(CC(=O)O)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H20Cl2N4O4S/c1-3-15-8-20-16(6-7-28(20)22-5-4-14(2)26-27-22)9-21(15)29(13-23(30)31)34(32,33)19-11-17(24)10-18(25)12-19/h4-12H,3,13H2,1-2H3,(H,30,31)
InChIKeyUJUQWMYOXGXMIO-UHFFFAOYSA-N
XLogP4.88
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid (CID 59276842) is 2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid is CCc1cc2c(ccn2-c2ccc(C)nn2)cc1N(CC(=O)O)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid?
The InChIKey is UJUQWMYOXGXMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4S/c1-3-15-8-20-16(6-7-28(20)22-5-4-14(2)26-27-22)9-21(15)29(13-23(30)31)34(32,33)19-11-17(24)10-18(25)12-19/h4-12H,3,13H2,1-2H3,(H,30,31).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid has a molecular weight of 519.41 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid is sourced from PubChem (CID 59276842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).