ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate

C34H38Cl2F2N4O3 — CID 163425793

About ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate

ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate (PubChem CID 163425793) has the molecular formula C34H38Cl2F2N4O3 and a molecular weight of 659.61 g/mol. Its IUPAC name is ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate
• PubChem CID: 163425793
• Molecular Formula: C34H38Cl2F2N4O3
• Molecular Weight: 659.61 g/mol
• Exact Mass: 658.23
• IUPAC Name: ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(NCOC[C@@H]3N[C@@H](CC(C)(C)C)[C@](N)(c4ccc(Cl)cc4F)[C@H]3c3cccc(Cl)c3F)ccc2[nH]1
• InChI: InChI=1S/C34H38Cl2F2N4O3/c1-5-45-32(43)27-14-19-13-21(10-12-26(19)41-27)40-18-44-17-28-30(22-7-6-8-24(36)31(22)38)34(39,29(42-28)16-33(2,3)4)23-11-9-20(35)15-25(23)37/h6-15,28-30,40-42H,5,16-18,39H2,1-4H3/t28-,29-,30-,34+/m0/s1
• InChIKey: AMKFFQBYUWHEQV-YUAOJYLXSA-N
• XLogP: 7.73
• TPSA: 101.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.61
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate (CID 163425793) is ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NCOC[C@@H]3N[C@@H](CC(C)(C)C)[C@](N)(c4ccc(Cl)cc4F)[C@H]3c3cccc(Cl)c3F)ccc2[nH]1.

What is the InChIKey of ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate?

The InChIKey is AMKFFQBYUWHEQV-YUAOJYLXSA-N. The full InChI is InChI=1S/C34H38Cl2F2N4O3/c1-5-45-32(43)27-14-19-13-21(10-12-26(19)41-27)40-18-44-17-28-30(22-7-6-8-24(36)31(22)38)34(39,29(42-28)16-33(2,3)4)23-11-9-20(35)15-25(23)37/h6-15,28-30,40-42H,5,16-18,39H2,1-4H3/t28-,29-,30-,34+/m0/s1.

What are the key properties of ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate?

ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate has a molecular weight of 659.61 g/mol, XLogP of 7.73, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 163425793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).