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

C27H28Cl2N4O7S — CID 59277403

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2,3-dihydroxypropoxy)pyridazin-3-yl]indol-5-yl]amino]acetate (PubChem CID 59277403) has the molecular formula C27H28Cl2N4O7S and a molecular weight of 623.52 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2,3-dihydroxypropoxy)pyridazin-3-yl]indol-5-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2,3-dihydroxypropoxy)pyridazin-3-yl]indol-5-yl]amino]acetate
• PubChem CID: 59277403
• Molecular Formula: C27H28Cl2N4O7S
• Molecular Weight: 623.52 g/mol
• Exact Mass: 622.11
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2,3-dihydroxypropoxy)pyridazin-3-yl]indol-5-yl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(OCC(O)CO)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C27H28Cl2N4O7S/c1-27(2,3)40-26(36)14-33(41(37,38)22-12-18(28)11-19(29)13-22)20-4-5-23-17(10-20)8-9-32(23)24-6-7-25(31-30-24)39-16-21(35)15-34/h4-13,21,34-35H,14-16H2,1-3H3
• InChIKey: QYZUVEBCXSJVFB-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 144.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2,3-dihydroxypropoxy)pyridazin-3-yl]indol-5-yl]amino]acetate (CID 59277403) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2,3-dihydroxypropoxy)pyridazin-3-yl]indol-5-yl]amino]acetate.

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

The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2,3-dihydroxypropoxy)pyridazin-3-yl]indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(OCC(O)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-(2,3-dihydroxypropoxy)pyridazin-3-yl]indol-5-yl]amino]acetate?

The InChIKey is QYZUVEBCXSJVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O7S/c1-27(2,3)40-26(36)14-33(41(37,38)22-12-18(28)11-19(29)13-22)20-4-5-23-17(10-20)8-9-32(23)24-6-7-25(31-30-24)39-16-21(35)15-34/h4-13,21,34-35H,14-16H2,1-3H3.

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2,3-dihydroxypropoxy)pyridazin-3-yl]indol-5-yl]amino]acetate has a molecular weight of 623.52 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2,3-dihydroxypropoxy)pyridazin-3-yl]indol-5-yl]amino]acetate is sourced from PubChem (CID 59277403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).