(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate

C28H29N3O6 — CID 44666043

About (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate (PubChem CID 44666043) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate
• PubChem CID: 44666043
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate
• SMILES: C=CCN1C(=O)C2(/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[NH+](C)C)c2ccccc21
• InChI: InChI=1S/C28H29N3O6/c1-4-12-30-20-9-6-5-8-19(20)28(27(30)35)23(25(33)26(34)31(28)14-7-13-29(2)3)24(32)18-10-11-21-22(17-18)37-16-15-36-21/h4-6,8-11,17,32H,1,7,12-16H2,2-3H3/b24-23-
• InChIKey: AOJGNCAVOICNLQ-VHXPQNKSSA-N
• XLogP: -0.10
• TPSA: 103.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate?

The IUPAC name of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate (CID 44666043) is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate.

What is the SMILES notation for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate?

The canonical SMILES for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate is C=CCN1C(=O)C2(/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[NH+](C)C)c2ccccc21.

What is the InChIKey of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate?

The InChIKey is AOJGNCAVOICNLQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-4-12-30-20-9-6-5-8-19(20)28(27(30)35)23(25(33)26(34)31(28)14-7-13-29(2)3)24(32)18-10-11-21-22(17-18)37-16-15-36-21/h4-6,8-11,17,32H,1,7,12-16H2,2-3H3/b24-23-.

What are the key properties of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate?

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate has a molecular weight of 503.56 g/mol, XLogP of -0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate is sourced from PubChem (CID 44666043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).