(2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one

C29H30ClN3O3 — CID 51629115

About (2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one

(2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 51629115) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is (2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

• Compound Name: (2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
• PubChem CID: 51629115
• Molecular Formula: C29H30ClN3O3
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.20
• IUPAC Name: (2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
• SMILES: O=C1N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2[C@]12OC[C@H](CCl)O2
• InChI: InChI=1S/C29H30ClN3O3/c30-19-24-20-35-29(36-24)25-13-7-8-14-26(25)33(28(29)34)21-31-15-17-32(18-16-31)27(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,24,27H,15-21H2/t24-,29+/m0/s1
• InChIKey: YFNMJQKROMYEOY-PWUYWRBVSA-N
• XLogP: 4.20
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?

The IUPAC name of (2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 51629115) is (2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one.

What is the SMILES notation for (2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?

The canonical SMILES for (2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one is O=C1N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2[C@]12OC[C@H](CCl)O2.

What is the InChIKey of (2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?

The InChIKey is YFNMJQKROMYEOY-PWUYWRBVSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c30-19-24-20-35-29(36-24)25-13-7-8-14-26(25)33(28(29)34)21-31-15-17-32(18-16-31)27(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,24,27H,15-21H2/t24-,29+/m0/s1.

What are the key properties of (2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?

(2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 504.03 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 51629115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).