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

C32H30Cl2FN3O5 — CID 118496728

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

ethyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (PubChem CID 118496728) has the molecular formula C32H30Cl2FN3O5 and a molecular weight of 626.51 g/mol. Its IUPAC name is ethyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 118496728
• Molecular Formula: C32H30Cl2FN3O5
• Molecular Weight: 626.51 g/mol
• Exact Mass: 625.15
• IUPAC Name: ethyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](C=C(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1
• InChI: InChI=1S/C32H30Cl2FN3O5/c1-5-43-30(40)17-9-12-22(24(14-17)42-4)36-29(39)28-26(19-7-6-8-21(34)27(19)35)32(25(38-28)13-16(2)3)20-11-10-18(33)15-23(20)37-31(32)41/h6-15,25-26,28,38H,5H2,1-4H3,(H,36,39)(H,37,41)/t25-,26-,28+,32+/m0/s1
• InChIKey: ILJVLGQGAZYZRG-CKHSQSCFSA-N
• XLogP: 6.24
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.51
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (CID 118496728) is ethyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.

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

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

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

The InChIKey is ILJVLGQGAZYZRG-CKHSQSCFSA-N. The full InChI is InChI=1S/C32H30Cl2FN3O5/c1-5-43-30(40)17-9-12-22(24(14-17)42-4)36-29(39)28-26(19-7-6-8-21(34)27(19)35)32(25(38-28)13-16(2)3)20-11-10-18(33)15-23(20)37-31(32)41/h6-15,25-26,28,38H,5H2,1-4H3,(H,36,39)(H,37,41)/t25-,26-,28+,32+/m0/s1.

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

ethyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 626.51 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 118496728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).