1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone

C₇₉H₈₇Cl₃F₃N₁₃O₇ — CID 162151286

About 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone

1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone (PubChem CID 162151286) has the molecular formula C₇₉H₈₇Cl₃F₃N₁₃O₇ and a molecular weight of 1494.00 g/mol. Its IUPAC name is 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
• PubChem CID: 162151286
• Molecular Formula: C₇₉H₈₇Cl₃F₃N₁₃O₇
• Molecular Weight: 1494.00 g/mol
• Exact Mass: 1491.59
• IUPAC Name: 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
• SMILES: C1CNC1.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCC3)c[nH]c2cc1Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCC3)cn(N)c2cc1Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2cc[nH]c2cc1Cl
• InChI: InChI=1S/C27H29ClFN5O3.C27H28ClFN4O3.C22H23ClFN3O.C3H7N/c1-16-13-33(17(2)12-32(16)14-18-4-6-19(29)7-5-18)26(36)21-10-20-22(15-34(30)24(20)11-23(21)28)25(35)27(37)31-8-3-9-31;1-16-14-33(17(2)13-32(16)15-18-4-6-19(29)7-5-18)26(35)21-10-20-22(12-30-24(20)11-23(21)28)25(34)27(36)31-8-3-9-31;1-14-12-27(15(2)11-26(14)13-16-3-5-18(24)6-4-16)22(28)19-9-17-7-8-25-21(17)10-20(19)23;1-2-4-3-1/h4-7,10-11,15-17H,3,8-9,12-14,30H2,1-2H3;4-7,10-12,16-17,30H,3,8-9,13-15H2,1-2H3;3-10,14-15,25H,11-13H2,1-2H3;4H,1-3H2/t2*16-,17+;14-,15+;/m000./s1
• InChIKey: ZLFZHGVFBYZAKQ-UJXDSBJDSA-N
• XLogP: 12.08
• TPSA: 219.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.00
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?

The IUPAC name of 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone (CID 162151286) is 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone.

What is the SMILES notation for 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?

The canonical SMILES for 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone is C1CNC1.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCC3)c[nH]c2cc1Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCC3)cn(N)c2cc1Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2cc[nH]c2cc1Cl.

What is the InChIKey of 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?

The InChIKey is ZLFZHGVFBYZAKQ-UJXDSBJDSA-N. The full InChI is InChI=1S/C27H29ClFN5O3.C27H28ClFN4O3.C22H23ClFN3O.C3H7N/c1-16-13-33(17(2)12-32(16)14-18-4-6-19(29)7-5-18)26(36)21-10-20-22(15-34(30)24(20)11-23(21)28)25(35)27(37)31-8-3-9-31;1-16-14-33(17(2)13-32(16)15-18-4-6-19(29)7-5-18)26(35)21-10-20-22(12-30-24(20)11-23(21)28)25(34)27(36)31-8-3-9-31;1-14-12-27(15(2)11-26(14)13-16-3-5-18(24)6-4-16)22(28)19-9-17-7-8-25-21(17)10-20(19)23;1-2-4-3-1/h4-7,10-11,15-17H,3,8-9,12-14,30H2,1-2H3;4-7,10-12,16-17,30H,3,8-9,13-15H2,1-2H3;3-10,14-15,25H,11-13H2,1-2H3;4H,1-3H2/t2*16-,17+;14-,15+;/m000./s1.

What are the key properties of 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?

1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 1494.00 g/mol, XLogP of 12.08, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 162151286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162151286 — identifiers, structure, computed properties (public domain)

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