1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane

C58H64BrCl2N8O6Sn+ — CID 157130716

About 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane

1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane (PubChem CID 157130716) has the molecular formula C58H64BrCl2N8O6Sn+ and a molecular weight of 1238.72 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane
• PubChem CID: 157130716
• Molecular Formula: C58H64BrCl2N8O6Sn+
• Molecular Weight: 1238.72 g/mol
• Exact Mass: 1237.25
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane
• SMILES: CC#C[Sn](CCCC)(CCCC)CCCC.CC#Cc1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.O=C(C(=O)N1CCN(C(=O)C2=CC=[C+]C=C2)CC1)c1c[nH]c2c(Br)ncc(Cl)c12
• InChI: InChI=1S/C23H19ClN4O3.C20H14BrClN4O3.3C4H9.C3H3.Sn/c1-2-6-18-20-19(17(24)14-25-18)16(13-26-20)21(29)23(31)28-11-9-27(10-12-28)22(30)15-7-4-3-5-8-15;21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12;3*1-3-4-2;1-3-2;/h3-5,7-8,13-14,26H,9-12H2,1H3;2-5,10-11H,6-9H2;3*1,3-4H2,2H3;1H3;/p+1
• InChIKey: AJAOYHALWKRKNV-UHFFFAOYSA-O
• XLogP: 10.84
• TPSA: 172.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1238.72
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane (CID 157130716) is 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane is CC#C[Sn](CCCC)(CCCC)CCCC.CC#Cc1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.O=C(C(=O)N1CCN(C(=O)C2=CC=[C+]C=C2)CC1)c1c[nH]c2c(Br)ncc(Cl)c12.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane?

The InChIKey is AJAOYHALWKRKNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19ClN4O3.C20H14BrClN4O3.3C4H9.C3H3.Sn/c1-2-6-18-20-19(17(24)14-25-18)16(13-26-20)21(29)23(31)28-11-9-27(10-12-28)22(30)15-7-4-3-5-8-15;21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12;3*1-3-4-2;1-3-2;/h3-5,7-8,13-14,26H,9-12H2,1H3;2-5,10-11H,6-9H2;3*1,3-4H2,2H3;1H3;/p+1.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane?

1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane has a molecular weight of 1238.72 g/mol, XLogP of 10.84, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane is sourced from PubChem (CID 157130716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).