4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate

C29H35BrN4O6S — CID 69250415

About 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate

4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 69250415) has the molecular formula C29H35BrN4O6S and a molecular weight of 647.59 g/mol. Its IUPAC name is 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate
• PubChem CID: 69250415
• Molecular Formula: C29H35BrN4O6S
• Molecular Weight: 647.59 g/mol
• Exact Mass: 646.15
• IUPAC Name: 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate
• SMILES: CNC(=O)c1c2cc(C3CC3)c(N(CCCC(=O)OCOC(=O)C(C)(C)C)S(C)=O)cc2nn1-c1ccc(Br)cc1
• InChI: InChI=1S/C29H35BrN4O6S/c1-29(2,3)28(37)40-17-39-25(35)7-6-14-33(41(5)38)24-16-23-22(15-21(24)18-8-9-18)26(27(36)31-4)34(32-23)20-12-10-19(30)11-13-20/h10-13,15-16,18H,6-9,14,17H2,1-5H3,(H,31,36)
• InChIKey: RPFLEASBMDEGNH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate?

The IUPAC name of 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate (CID 69250415) is 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate is CNC(=O)c1c2cc(C3CC3)c(N(CCCC(=O)OCOC(=O)C(C)(C)C)S(C)=O)cc2nn1-c1ccc(Br)cc1.

What is the InChIKey of 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate?

The InChIKey is RPFLEASBMDEGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN4O6S/c1-29(2,3)28(37)40-17-39-25(35)7-6-14-33(41(5)38)24-16-23-22(15-21(24)18-8-9-18)26(27(36)31-4)34(32-23)20-12-10-19(30)11-13-20/h10-13,15-16,18H,6-9,14,17H2,1-5H3,(H,31,36).

What are the key properties of 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate?

4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 647.59 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfinylamino]butanoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 69250415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).