tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole

C75H97BrF4N8O8 — CID 159453724

About tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole

tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole (PubChem CID 159453724) has the molecular formula C75H97BrF4N8O8 and a molecular weight of 1394.54 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole
• PubChem CID: 159453724
• Molecular Formula: C75H97BrF4N8O8
• Molecular Weight: 1394.54 g/mol
• Exact Mass: 1392.65
• IUPAC Name: tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole
• SMILES: CC(=O)N(C/C=C/[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C)c1cc(F)ccc1Br.CC(=O)n1cc(C[C@@H]2[C@@H](C)CCN2C(=O)OC(C)(C)C)c2ccc(F)cc21.C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1Cc1c[nH]c2cc(F)ccc12.C[C@H]1CCN[C@@H]1Cc1c[nH]c2cc(F)ccc12
• InChI: InChI=1S/C21H28BrFN2O3.C21H27FN2O3.C19H25FN2O2.C14H17FN2/c1-14-10-12-25(20(27)28-21(3,4)5)18(14)7-6-11-24(15(2)26)19-13-16(23)8-9-17(19)22;1-13-8-9-23(20(26)27-21(3,4)5)18(13)10-15-12-24(14(2)25)19-11-16(22)6-7-17(15)19;1-12-7-8-22(18(23)24-19(2,3)4)17(12)9-13-11-21-16-10-14(20)5-6-15(13)16;1-9-4-5-16-13(9)6-10-8-17-14-7-11(15)2-3-12(10)14/h6-9,13-14,18H,10-12H2,1-5H3;6-7,11-13,18H,8-10H2,1-5H3;5-6,10-12,17,21H,7-9H2,1-4H3;2-3,7-9,13,16-17H,4-6H2,1H3/b7-6+;;;/t14-,18+;13-,18+;12-,17+;9-,13+/m0000/s1
• InChIKey: LTRWVVUSTZJEMI-YFENVQNTSA-N
• XLogP: 17.11
• TPSA: 174.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1394.54
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole?

The IUPAC name of tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole (CID 159453724) is tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole.

What is the SMILES notation for tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole?

The canonical SMILES for tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole is CC(=O)N(C/C=C/[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C)c1cc(F)ccc1Br.CC(=O)n1cc(C[C@@H]2[C@@H](C)CCN2C(=O)OC(C)(C)C)c2ccc(F)cc21.C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1Cc1c[nH]c2cc(F)ccc12.C[C@H]1CCN[C@@H]1Cc1c[nH]c2cc(F)ccc12.

What is the InChIKey of tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole?

The InChIKey is LTRWVVUSTZJEMI-YFENVQNTSA-N. The full InChI is InChI=1S/C21H28BrFN2O3.C21H27FN2O3.C19H25FN2O2.C14H17FN2/c1-14-10-12-25(20(27)28-21(3,4)5)18(14)7-6-11-24(15(2)26)19-13-16(23)8-9-17(19)22;1-13-8-9-23(20(26)27-21(3,4)5)18(13)10-15-12-24(14(2)25)19-11-16(22)6-7-17(15)19;1-12-7-8-22(18(23)24-19(2,3)4)17(12)9-13-11-21-16-10-14(20)5-6-15(13)16;1-9-4-5-16-13(9)6-10-8-17-14-7-11(15)2-3-12(10)14/h6-9,13-14,18H,10-12H2,1-5H3;6-7,11-13,18H,8-10H2,1-5H3;5-6,10-12,17,21H,7-9H2,1-4H3;2-3,7-9,13,16-17H,4-6H2,1H3/b7-6+;;;/t14-,18+;13-,18+;12-,17+;9-,13+/m0000/s1.

What are the key properties of tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole?

tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole has a molecular weight of 1394.54 g/mol, XLogP of 17.11, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-2-[(E)-3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1-acetyl-6-fluoroindol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidine-1-carboxylate;6-fluoro-3-[[(2R,3S)-3-methylpyrrolidin-2-yl]methyl]-1H-indole is sourced from PubChem (CID 159453724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).