1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde

C94H106Cl3F6N6O20P3 — CID 161463804

About 1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde

1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 161463804) has the molecular formula C94H106Cl3F6N6O20P3 and a molecular weight of 1953.17 g/mol. Its IUPAC name is 1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161463804
• Molecular Formula: C94H106Cl3F6N6O20P3
• Molecular Weight: 1953.17 g/mol
• Exact Mass: 1950.56
• IUPAC Name: 1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde
• SMILES: CC(=O)c1cn(CC(=O)N2[C@@H]3CCC[C@@H]3C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(P(=O)(O)O)ccc12.CCOP(=O)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)N3[C@@H]4CCC[C@@H]4C[C@H]3C(=O)CCc3cccc(Cl)c3F)c2c1.CCOP(=O)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)O)c2c1.O=C(CCc1cccc(Cl)c1F)[C@@H]1C[C@H]2CCC[C@H]2N1.O=CC(F)(F)F
• InChI: InChI=1S/C32H37ClFN2O6P.C28H29ClFN2O6P.C16H19ClFNO.C16H20NO6P.C2HF3O/c1-4-41-43(40,42-5-2)23-13-14-24-25(20(3)37)18-35(28(24)17-23)19-31(39)36-27-11-7-9-22(27)16-29(36)30(38)15-12-21-8-6-10-26(33)32(21)34;1-16(33)21-14-31(24-13-19(39(36,37)38)9-10-20(21)24)15-27(35)32-23-7-3-5-18(23)12-25(32)26(34)11-8-17-4-2-6-22(29)28(17)30;17-12-5-1-3-10(16(12)18)7-8-15(20)14-9-11-4-2-6-13(11)19-14;1-4-22-24(21,23-5-2)12-6-7-13-14(11(3)18)9-17(10-16(19)20)15(13)8-12;3-2(4,5)1-6/h6,8,10,13-14,17-18,22,27,29H,4-5,7,9,11-12,15-16,19H2,1-3H3;2,4,6,9-10,13-14,18,23,25H,3,5,7-8,11-12,15H2,1H3,(H2,36,37,38);1,3,5,11,13-14,19H,2,4,6-9H2;6-9H,4-5,10H2,1-3H3,(H,19,20);1H/t22-,27-,29+;18-,23-,25+;11-,13-,14+;;/m111../s1
• InChIKey: WCDWKGMYFXLQKE-SVBDUDOPSA-N
• XLogP: 17.99
• TPSA: 352.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.17
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde (CID 161463804) is 1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde is CC(=O)c1cn(CC(=O)N2[C@@H]3CCC[C@@H]3C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(P(=O)(O)O)ccc12.CCOP(=O)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)N3[C@@H]4CCC[C@@H]4C[C@H]3C(=O)CCc3cccc(Cl)c3F)c2c1.CCOP(=O)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)O)c2c1.O=C(CCc1cccc(Cl)c1F)[C@@H]1C[C@H]2CCC[C@H]2N1.O=CC(F)(F)F.

What is the InChIKey of 1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is WCDWKGMYFXLQKE-SVBDUDOPSA-N. The full InChI is InChI=1S/C32H37ClFN2O6P.C28H29ClFN2O6P.C16H19ClFNO.C16H20NO6P.C2HF3O/c1-4-41-43(40,42-5-2)23-13-14-24-25(20(3)37)18-35(28(24)17-23)19-31(39)36-27-11-7-9-22(27)16-29(36)30(38)15-12-21-8-6-10-26(33)32(21)34;1-16(33)21-14-31(24-13-19(39(36,37)38)9-10-20(21)24)15-27(35)32-23-7-3-5-18(23)12-25(32)26(34)11-8-17-4-2-6-22(29)28(17)30;17-12-5-1-3-10(16(12)18)7-8-15(20)14-9-11-4-2-6-13(11)19-14;1-4-22-24(21,23-5-2)12-6-7-13-14(11(3)18)9-17(10-16(19)20)15(13)8-12;3-2(4,5)1-6/h6,8,10,13-14,17-18,22,27,29H,4-5,7,9,11-12,15-16,19H2,1-3H3;2,4,6,9-10,13-14,18,23,25H,3,5,7-8,11-12,15H2,1H3,(H2,36,37,38);1,3,5,11,13-14,19H,2,4,6-9H2;6-9H,4-5,10H2,1-3H3,(H,19,20);1H/t22-,27-,29+;18-,23-,25+;11-,13-,14+;;/m111../s1.

What are the key properties of 1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde?

1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1953.17 g/mol, XLogP of 17.99, 32 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;1-[(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,3aR,6aR)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid;2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161463804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).