1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

C24H29N3O3 — CID 92695816

IUPAC1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCc1ccc(N2CCN(CN3C(=O)C4(OCCCO4)c4ccccc43)C[C@@H]2C)cc1
InChIInChI=1S/C24H29N3O3/c1-18-8-10-20(11-9-18)26-13-12-25(16-19(26)2)17-27-22-7-4-3-6-21(22)24(23(27)28)29-14-5-15-30-24/h3-4,6-11,19H,5,12-17H2,1-2H3/t19-/m0/s1
InChIKeyGSXYFDNAZPVKAU-IBGZPJMESA-N
MW407.51 g/mol
LogP3.10
Rot. Bonds3

About 1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 92695816) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID92695816
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCc1ccc(N2CCN(CN3C(=O)C4(OCCCO4)c4ccccc43)C[C@@H]2C)cc1
InChIInChI=1S/C24H29N3O3/c1-18-8-10-20(11-9-18)26-13-12-25(16-19(26)2)17-27-22-7-4-3-6-21(22)24(23(27)28)29-14-5-15-30-24/h3-4,6-11,19H,5,12-17H2,1-2H3/t19-/m0/s1
InChIKeyGSXYFDNAZPVKAU-IBGZPJMESA-N
XLogP3.10
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 92695816) is 1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is Cc1ccc(N2CCN(CN3C(=O)C4(OCCCO4)c4ccccc43)C[C@@H]2C)cc1.
What is the InChIKey of 1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is GSXYFDNAZPVKAU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N3O3/c1-18-8-10-20(11-9-18)26-13-12-25(16-19(26)2)17-27-22-7-4-3-6-21(22)24(23(27)28)29-14-5-15-30-24/h3-4,6-11,19H,5,12-17H2,1-2H3/t19-/m0/s1.
What are the key properties of 1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 407.51 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 92695816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).