4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine

C56H64Cl2I2N12O3 — CID 159665767

About 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine (PubChem CID 159665767) has the molecular formula C56H64Cl2I2N12O3 and a molecular weight of 1277.92 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine.

Molecular Properties

• Compound Name: 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine
• PubChem CID: 159665767
• Molecular Formula: C56H64Cl2I2N12O3
• Molecular Weight: 1277.92 g/mol
• Exact Mass: 1276.27
• IUPAC Name: 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine
• SMILES: Cn1cc(CN2CCN(c3ccccc3Cl)CC2)cc1C(=O)O.II.[C-]#[N+]c1cccc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)cn3C)CC2)c1.[C-]#[N+]c1cccc(N2CCNCC2)c1
• InChI: InChI=1S/C28H31ClN6O.C17H20ClN3O2.C11H13N3.I2/c1-30-23-6-5-7-24(19-23)33-14-16-35(17-15-33)28(36)27-18-22(20-31(27)2)21-32-10-12-34(13-11-32)26-9-4-3-8-25(26)29;1-19-11-13(10-16(19)17(22)23)12-20-6-8-21(9-7-20)15-5-3-2-4-14(15)18;1-12-10-3-2-4-11(9-10)14-7-5-13-6-8-14;1-2/h3-9,18-20H,10-17,21H2,2H3;2-5,10-11H,6-9,12H2,1H3,(H,22,23);2-4,9,13H,5-8H2
• InChIKey: MTJMHPLCPHBBQK-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 107.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.92
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine?

The IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine (CID 159665767) is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine.

What is the SMILES notation for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine?

The canonical SMILES for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine is Cn1cc(CN2CCN(c3ccccc3Cl)CC2)cc1C(=O)O.II.[C-]#[N+]c1cccc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)cn3C)CC2)c1.[C-]#[N+]c1cccc(N2CCNCC2)c1.

What is the InChIKey of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine?

The InChIKey is MTJMHPLCPHBBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O.C17H20ClN3O2.C11H13N3.I2/c1-30-23-6-5-7-24(19-23)33-14-16-35(17-15-33)28(36)27-18-22(20-31(27)2)21-32-10-12-34(13-11-32)26-9-4-3-8-25(26)29;1-19-11-13(10-16(19)17(22)23)12-20-6-8-21(9-7-20)15-5-3-2-4-14(15)18;1-12-10-3-2-4-11(9-10)14-7-5-13-6-8-14;1-2/h3-9,18-20H,10-17,21H2,2H3;2-5,10-11H,6-9,12H2,1H3,(H,22,23);2-4,9,13H,5-8H2;.

What are the key properties of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine?

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine has a molecular weight of 1277.92 g/mol, XLogP of 10.63, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;molecular iodine is sourced from PubChem (CID 159665767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).