tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate

C28H29Cl2N5O4S — CID 89248781

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate (PubChem CID 89248781) has the molecular formula C28H29Cl2N5O4S and a molecular weight of 602.54 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate
• PubChem CID: 89248781
• Molecular Formula: C28H29Cl2N5O4S
• Molecular Weight: 602.54 g/mol
• Exact Mass: 601.13
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate
• SMILES: C=C(C)CNc1ccc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
• InChI: InChI=1S/C28H29Cl2N5O4S/c1-18(2)16-31-25-8-9-26(33-32-25)34-11-10-19-12-22(6-7-24(19)34)35(17-27(36)39-28(3,4)5)40(37,38)23-14-20(29)13-21(30)15-23/h6-15H,1,16-17H2,2-5H3,(H,31,32)
• InChIKey: PEOWJCLDULUCGJ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate (CID 89248781) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate is C=C(C)CNc1ccc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1.

What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate?

The InChIKey is PEOWJCLDULUCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O4S/c1-18(2)16-31-25-8-9-26(33-32-25)34-11-10-19-12-22(6-7-24(19)34)35(17-27(36)39-28(3,4)5)40(37,38)23-14-20(29)13-21(30)15-23/h6-15H,1,16-17H2,2-5H3,(H,31,32).

What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate?

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate has a molecular weight of 602.54 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate is sourced from PubChem (CID 89248781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).