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

C27H24Cl2N4O5S — CID 59277164

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxyprop-1-ynyl)pyridazin-3-yl]indol-5-yl]amino]acetate (PubChem CID 59277164) has the molecular formula C27H24Cl2N4O5S and a molecular weight of 587.49 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxyprop-1-ynyl)pyridazin-3-yl]indol-5-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxyprop-1-ynyl)pyridazin-3-yl]indol-5-yl]amino]acetate
• PubChem CID: 59277164
• Molecular Formula: C27H24Cl2N4O5S
• Molecular Weight: 587.49 g/mol
• Exact Mass: 586.08
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxyprop-1-ynyl)pyridazin-3-yl]indol-5-yl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(C#CCO)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C27H24Cl2N4O5S/c1-27(2,3)38-26(35)17-33(39(36,37)23-15-19(28)14-20(29)16-23)22-7-8-24-18(13-22)10-11-32(24)25-9-6-21(30-31-25)5-4-12-34/h6-11,13-16,34H,12,17H2,1-3H3
• InChIKey: IXCHPKVTUFCREU-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.49
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxyprop-1-ynyl)pyridazin-3-yl]indol-5-yl]amino]acetate (CID 59277164) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxyprop-1-ynyl)pyridazin-3-yl]indol-5-yl]amino]acetate.

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

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

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

The InChIKey is IXCHPKVTUFCREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O5S/c1-27(2,3)38-26(35)17-33(39(36,37)23-15-19(28)14-20(29)16-23)22-7-8-24-18(13-22)10-11-32(24)25-9-6-21(30-31-25)5-4-12-34/h6-11,13-16,34H,12,17H2,1-3H3.

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxyprop-1-ynyl)pyridazin-3-yl]indol-5-yl]amino]acetate has a molecular weight of 587.49 g/mol, XLogP of 4.61, 6 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-(3-hydroxyprop-1-ynyl)pyridazin-3-yl]indol-5-yl]amino]acetate is sourced from PubChem (CID 59277164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).