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

C31H28Cl2N4O5S — CID 91166753

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

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate (PubChem CID 91166753) has the molecular formula C31H28Cl2N4O5S and a molecular weight of 639.56 g/mol. Its IUPAC name is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate.

Molecular Properties

• Compound Name: butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate
• PubChem CID: 91166753
• Molecular Formula: C31H28Cl2N4O5S
• Molecular Weight: 639.56 g/mol
• Exact Mass: 638.12
• IUPAC Name: butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate
• SMILES: CCCCOC(=O)CN(c1ccc2c(ccn2-c2ccc(OCc3ccccc3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C31H28Cl2N4O5S/c1-2-3-15-41-31(38)20-37(43(39,40)27-18-24(32)17-25(33)19-27)26-9-10-28-23(16-26)13-14-36(28)29-11-12-30(35-34-29)42-21-22-7-5-4-6-8-22/h4-14,16-19H,2-3,15,20-21H2,1H3
• InChIKey: WKXYIVYGSIAKDN-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.56
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate (CID 91166753) is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate.

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

The canonical SMILES for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate is CCCCOC(=O)CN(c1ccc2c(ccn2-c2ccc(OCc3ccccc3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

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

The InChIKey is WKXYIVYGSIAKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N4O5S/c1-2-3-15-41-31(38)20-37(43(39,40)27-18-24(32)17-25(33)19-27)26-9-10-28-23(16-26)13-14-36(28)29-11-12-30(35-34-29)42-21-22-7-5-4-6-8-22/h4-14,16-19H,2-3,15,20-21H2,1H3.

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

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate has a molecular weight of 639.56 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate is sourced from PubChem (CID 91166753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).