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

C25H25Cl2N5O4S — CID 59276840

IUPAC2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate
SMILESCc1ccc(-n2ccc3cc(N(CC(=O)OCCN(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C25H25Cl2N5O4S/c1-17-4-7-24(29-28-17)31-9-8-18-12-21(5-6-23(18)31)32(16-25(33)36-11-10-30(2)3)37(34,35)22-14-19(26)13-20(27)15-22/h4-9,12-15H,10-11,16H2,1-3H3
InChIKeyMCSHYFVBDSUOKS-UHFFFAOYSA-N
MW562.48 g/mol
LogP4.34
Rot. Bonds9

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

2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate (PubChem CID 59276840) has the molecular formula C25H25Cl2N5O4S and a molecular weight of 562.48 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate
PubChem CID59276840
Molecular FormulaC25H25Cl2N5O4S
Molecular Weight562.48 g/mol
Exact Mass561.10
IUPAC Name2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate
SMILESCc1ccc(-n2ccc3cc(N(CC(=O)OCCN(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C25H25Cl2N5O4S/c1-17-4-7-24(29-28-17)31-9-8-18-12-21(5-6-23(18)31)32(16-25(33)36-11-10-30(2)3)37(34,35)22-14-19(26)13-20(27)15-22/h4-9,12-15H,10-11,16H2,1-3H3
InChIKeyMCSHYFVBDSUOKS-UHFFFAOYSA-N
XLogP4.34
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate (CID 59276840) is 2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate is Cc1ccc(-n2ccc3cc(N(CC(=O)OCCN(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate?
The InChIKey is MCSHYFVBDSUOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O4S/c1-17-4-7-24(29-28-17)31-9-8-18-12-21(5-6-23(18)31)32(16-25(33)36-11-10-30(2)3)37(34,35)22-14-19(26)13-20(27)15-22/h4-9,12-15H,10-11,16H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate?
2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate has a molecular weight of 562.48 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetate is sourced from PubChem (CID 59276840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).