2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride

C33H45Cl2N5O2 — CID 69075676

About 2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride

2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride (PubChem CID 69075676) has the molecular formula C33H45Cl2N5O2 and a molecular weight of 614.66 g/mol. Its IUPAC name is 2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride.

Molecular Properties

• Compound Name: 2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
• PubChem CID: 69075676
• Molecular Formula: C33H45Cl2N5O2
• Molecular Weight: 614.66 g/mol
• Exact Mass: 613.30
• IUPAC Name: 2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
• SMILES: Cc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)[nH]c3ccccc23)CC1.Cl.Cl
• InChI: InChI=1S/C33H43N5O2.2ClH/c1-24-8-7-9-25(2)31(24)26-12-16-35(17-13-26)22-28-27-10-3-4-11-29(27)34-32(28)33(40)38-20-18-36(19-21-38)23-30(39)37-14-5-6-15-37;;/h3-4,7-11,26,34H,5-6,12-23H2,1-2H3;2*1H
• InChIKey: ZJEMQIZJXKTFST-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride?

The IUPAC name of 2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride (CID 69075676) is 2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride.

What is the SMILES notation for 2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride?

The canonical SMILES for 2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride is Cc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)[nH]c3ccccc23)CC1.Cl.Cl.

What is the InChIKey of 2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride?

The InChIKey is ZJEMQIZJXKTFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O2.2ClH/c1-24-8-7-9-25(2)31(24)26-12-16-35(17-13-26)22-28-27-10-3-4-11-29(27)34-32(28)33(40)38-20-18-36(19-21-38)23-30(39)37-14-5-6-15-37;;/h3-4,7-11,26,34H,5-6,12-23H2,1-2H3;2*1H.

What are the key properties of 2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride?

2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride has a molecular weight of 614.66 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride is sourced from PubChem (CID 69075676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).