methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate

C32H32BrClFN3O5 — CID 67226947

About methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate

methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (PubChem CID 67226947) has the molecular formula C32H32BrClFN3O5 and a molecular weight of 672.98 g/mol. Its IUPAC name is methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 67226947
• Molecular Formula: C32H32BrClFN3O5
• Molecular Weight: 672.98 g/mol
• Exact Mass: 671.12
• IUPAC Name: methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2cccc(Br)c2F)c(OC)c1
• InChI: InChI=1S/C32H32BrClFN3O5/c1-31(2,3)15-24-32(19-11-10-17(34)14-22(19)37-30(32)41)25(18-7-6-8-20(33)26(18)35)27(38-24)28(39)36-21-12-9-16(29(40)43-5)13-23(21)42-4/h6-14,24-25,27,38H,15H2,1-5H3,(H,36,39)(H,37,41)/t24-,25+,27+,32?/m0/s1
• InChIKey: ZTVRVUAHXAMDMJ-SGCSHUENSA-N
• XLogP: 6.43
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.98
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (CID 67226947) is methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2cccc(Br)c2F)c(OC)c1.

What is the InChIKey of methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is ZTVRVUAHXAMDMJ-SGCSHUENSA-N. The full InChI is InChI=1S/C32H32BrClFN3O5/c1-31(2,3)15-24-32(19-11-10-17(34)14-22(19)37-30(32)41)25(18-7-6-8-20(33)26(18)35)27(38-24)28(39)36-21-12-9-16(29(40)43-5)13-23(21)42-4/h6-14,24-25,27,38H,15H2,1-5H3,(H,36,39)(H,37,41)/t24-,25+,27+,32?/m0/s1.

What are the key properties of methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?

methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 672.98 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 67226947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).