2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide

C33H33ClN4O3 — CID 21100706

About 2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide

2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide (PubChem CID 21100706) has the molecular formula C33H33ClN4O3 and a molecular weight of 569.11 g/mol. Its IUPAC name is 2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide
• PubChem CID: 21100706
• Molecular Formula: C33H33ClN4O3
• Molecular Weight: 569.11 g/mol
• Exact Mass: 568.22
• IUPAC Name: 2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide
• SMILES: C=CCN(C)C(=O)C(=O)c1c[nH]c2cc(Cl)c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3C)cc12
• InChI: InChI=1S/C33H33ClN4O3/c1-4-15-36(3)33(41)31(39)27-20-35-29-19-28(34)26(18-25(27)29)32(40)38-17-16-37(21-22(38)2)30(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h4-14,18-20,22,30,35H,1,15-17,21H2,2-3H3
• InChIKey: RJGATPSEVVPZIM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.11
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide?

The IUPAC name of 2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide (CID 21100706) is 2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide?

The canonical SMILES for 2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide is C=CCN(C)C(=O)C(=O)c1c[nH]c2cc(Cl)c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3C)cc12.

What is the InChIKey of 2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide?

The InChIKey is RJGATPSEVVPZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O3/c1-4-15-36(3)33(41)31(39)27-20-35-29-19-28(34)26(18-25(27)29)32(40)38-17-16-37(21-22(38)2)30(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h4-14,18-20,22,30,35H,1,15-17,21H2,2-3H3.

What are the key properties of 2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide?

2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide has a molecular weight of 569.11 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 21100706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).