3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one

C28H37N3O3 — CID 11510981

IUPAC3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one
SMILESCC(C)CC1(CCCCN2CCN(c3ccc4c(c3)OCCO4)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C28H37N3O3/c1-21(2)20-28(23-7-3-4-8-24(23)29-27(28)32)11-5-6-12-30-13-15-31(16-14-30)22-9-10-25-26(19-22)34-18-17-33-25/h3-4,7-10,19,21H,5-6,11-18,20H2,1-2H3,(H,29,32)
InChIKeyVHVITLIWKWDBEX-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.69
Rot. Bonds8

About 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one

3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one (PubChem CID 11510981) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one
PubChem CID11510981
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one
SMILESCC(C)CC1(CCCCN2CCN(c3ccc4c(c3)OCCO4)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C28H37N3O3/c1-21(2)20-28(23-7-3-4-8-24(23)29-27(28)32)11-5-6-12-30-13-15-31(16-14-30)22-9-10-25-26(19-22)34-18-17-33-25/h3-4,7-10,19,21H,5-6,11-18,20H2,1-2H3,(H,29,32)
InChIKeyVHVITLIWKWDBEX-UHFFFAOYSA-N
XLogP4.69
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one?
The IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one (CID 11510981) is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one.
What is the SMILES notation for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one?
The canonical SMILES for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one is CC(C)CC1(CCCCN2CCN(c3ccc4c(c3)OCCO4)CC2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one?
The InChIKey is VHVITLIWKWDBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-21(2)20-28(23-7-3-4-8-24(23)29-27(28)32)11-5-6-12-30-13-15-31(16-14-30)22-9-10-25-26(19-22)34-18-17-33-25/h3-4,7-10,19,21H,5-6,11-18,20H2,1-2H3,(H,29,32).
What are the key properties of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one?
3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one has a molecular weight of 463.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-3-(2-methylpropyl)-1H-indol-2-one is sourced from PubChem (CID 11510981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).