3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C31H31BrClFN4O4 — CID 75985336

About 3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 75985336) has the molecular formula C31H31BrClFN4O4 and a molecular weight of 657.97 g/mol. Its IUPAC name is 3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: 3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 75985336
• Molecular Formula: C31H31BrClFN4O4
• Molecular Weight: 657.97 g/mol
• Exact Mass: 656.12
• IUPAC Name: 3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(C(N)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Br)c1F
• InChI: InChI=1S/C31H31BrClFN4O4/c1-30(2,3)14-23-31(18-10-9-16(33)13-21(18)37-29(31)41)24(17-6-5-7-19(32)25(17)34)26(38-23)28(40)36-20-11-8-15(27(35)39)12-22(20)42-4/h5-13,23-24,26,38H,14H2,1-4H3,(H2,35,39)(H,36,40)(H,37,41)
• InChIKey: AKLTXRSLHMGNQS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.97
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of 3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 75985336) is 3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for 3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for 3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(N)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Br)c1F.

What is the InChIKey of 3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is AKLTXRSLHMGNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrClFN4O4/c1-30(2,3)14-23-31(18-10-9-16(33)13-21(18)37-29(31)41)24(17-6-5-7-19(32)25(17)34)26(38-23)28(40)36-20-11-8-15(27(35)39)12-22(20)42-4/h5-13,23-24,26,38H,14H2,1-4H3,(H2,35,39)(H,36,40)(H,37,41).

What are the key properties of 3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 657.97 g/mol, XLogP of 5.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 75985336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).