ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate

C74H80F3N3O10 — CID 161143120

About ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate

ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate (PubChem CID 161143120) has the molecular formula C74H80F3N3O10 and a molecular weight of 1228.46 g/mol. Its IUPAC name is ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate.

Molecular Properties

• Compound Name: ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate
• PubChem CID: 161143120
• Molecular Formula: C74H80F3N3O10
• Molecular Weight: 1228.46 g/mol
• Exact Mass: 1227.58
• IUPAC Name: ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate
• SMILES: CCOC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.CCOC(=O)C[C@@H](/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C)OC(C)=O.CCOC(=O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
• InChI: InChI=1S/C26H28FNO4.2C24H26FNO3/c1-5-31-25(30)16-21(32-18(4)29)14-15-24-26(19-10-12-20(27)13-11-19)22-8-6-7-9-23(22)28(24)17(2)3;2*1-4-29-23(28)15-19(27)13-14-22-24(17-9-11-18(25)12-10-17)20-7-5-6-8-21(20)26(22)16(2)3/h6-15,17,21H,5,16H2,1-4H3;2*5-14,16,19,27H,4,15H2,1-3H3/b15-14+;2*14-13+/t21-;19-;/m10./s1
• InChIKey: UNSADNJIAJGGBM-CAHUQPAUSA-N
• XLogP: 16.64
• TPSA: 160.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.46
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate?

The IUPAC name of ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate (CID 161143120) is ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate.

What is the SMILES notation for ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate?

The canonical SMILES for ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate is CCOC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.CCOC(=O)C[C@@H](/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C)OC(C)=O.CCOC(=O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.

What is the InChIKey of ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate?

The InChIKey is UNSADNJIAJGGBM-CAHUQPAUSA-N. The full InChI is InChI=1S/C26H28FNO4.2C24H26FNO3/c1-5-31-25(30)16-21(32-18(4)29)14-15-24-26(19-10-12-20(27)13-11-19)22-8-6-7-9-23(22)28(24)17(2)3;2*1-4-29-23(28)15-19(27)13-14-22-24(17-9-11-18(25)12-10-17)20-7-5-6-8-21(20)26(22)16(2)3/h6-15,17,21H,5,16H2,1-4H3;2*5-14,16,19,27H,4,15H2,1-3H3/b15-14+;2*14-13+/t21-;19-;/m10./s1.

What are the key properties of ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate?

ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate has a molecular weight of 1228.46 g/mol, XLogP of 16.64, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate is sourced from PubChem (CID 161143120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).