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

C25H24Cl2N4O5S — CID 70899108

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(hydroxymethyl)pyridazin-3-yl]indol-5-yl]amino]acetate (PubChem CID 70899108) has the molecular formula C25H24Cl2N4O5S and a molecular weight of 563.46 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(hydroxymethyl)pyridazin-3-yl]indol-5-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(hydroxymethyl)pyridazin-3-yl]indol-5-yl]amino]acetate
• PubChem CID: 70899108
• Molecular Formula: C25H24Cl2N4O5S
• Molecular Weight: 563.46 g/mol
• Exact Mass: 562.08
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(hydroxymethyl)pyridazin-3-yl]indol-5-yl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(CO)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C25H24Cl2N4O5S/c1-25(2,3)36-24(33)14-31(37(34,35)21-12-17(26)11-18(27)13-21)20-5-6-22-16(10-20)8-9-30(22)23-7-4-19(15-32)28-29-23/h4-13,32H,14-15H2,1-3H3
• InChIKey: SYOKUVWMFMHSQF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.46
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(hydroxymethyl)pyridazin-3-yl]indol-5-yl]amino]acetate (CID 70899108) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(hydroxymethyl)pyridazin-3-yl]indol-5-yl]amino]acetate.

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

The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(hydroxymethyl)pyridazin-3-yl]indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(CO)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

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

The InChIKey is SYOKUVWMFMHSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O5S/c1-25(2,3)36-24(33)14-31(37(34,35)21-12-17(26)11-18(27)13-21)20-5-6-22-16(10-20)8-9-30(22)23-7-4-19(15-32)28-29-23/h4-13,32H,14-15H2,1-3H3.

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(hydroxymethyl)pyridazin-3-yl]indol-5-yl]amino]acetate has a molecular weight of 563.46 g/mol, XLogP of 4.76, 7 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-(hydroxymethyl)pyridazin-3-yl]indol-5-yl]amino]acetate is sourced from PubChem (CID 70899108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).