tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

C28H30BrN3O5 — CID 174159244

About tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (PubChem CID 174159244) has the molecular formula C28H30BrN3O5 and a molecular weight of 568.47 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
• PubChem CID: 174159244
• Molecular Formula: C28H30BrN3O5
• Molecular Weight: 568.47 g/mol
• Exact Mass: 567.14
• IUPAC Name: tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
• SMILES: Cc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Br)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H30BrN3O5/c1-15-8-11-20-18(12-15)28(23(33)31(20)24(34)36-26(2,3)4)14-19(28)16-9-10-17-21(13-16)32(30-22(17)29)25(35)37-27(5,6)7/h8-13,19H,14H2,1-7H3/t19-,28-/m0/s1
• InChIKey: AAAJYFRGQCXETL-VKGTZQKMSA-N
• XLogP: 6.60
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

The IUPAC name of tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (CID 174159244) is tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

What is the SMILES notation for tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

The canonical SMILES for tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is Cc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Br)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

The InChIKey is AAAJYFRGQCXETL-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H30BrN3O5/c1-15-8-11-20-18(12-15)28(23(33)31(20)24(34)36-26(2,3)4)14-19(28)16-9-10-17-21(13-16)32(30-22(17)29)25(35)37-27(5,6)7/h8-13,19H,14H2,1-7H3/t19-,28-/m0/s1.

What are the key properties of tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate has a molecular weight of 568.47 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 174159244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).