3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione

C35H38N2O6 — CID 146201180

IUPAC3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione
SMILESC=C1CC2(OC1=O)C(=O)N(CCCCCCCCCCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12
InChIInChI=1S/C35H38N2O6/c1-24-22-34(42-30(24)38)26-16-10-12-18-28(26)36(32(34)40)20-14-8-6-4-3-5-7-9-15-21-37-29-19-13-11-17-27(29)35(33(37)41)23-25(2)31(39)43-35/h10-13,16-19H,1-9,14-15,20-23H2
InChIKeyVKJZKZVCWMLCKP-UHFFFAOYSA-N
MW582.70 g/mol
LogP5.99
Rot. Bonds12

About 3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione

3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione (PubChem CID 146201180) has the molecular formula C35H38N2O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is 3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione
PubChem CID146201180
Molecular FormulaC35H38N2O6
Molecular Weight582.70 g/mol
Exact Mass582.27
IUPAC Name3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione
SMILESC=C1CC2(OC1=O)C(=O)N(CCCCCCCCCCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12
InChIInChI=1S/C35H38N2O6/c1-24-22-34(42-30(24)38)26-16-10-12-18-28(26)36(32(34)40)20-14-8-6-4-3-5-7-9-15-21-37-29-19-13-11-17-27(29)35(33(37)41)23-25(2)31(39)43-35/h10-13,16-19H,1-9,14-15,20-23H2
InChIKeyVKJZKZVCWMLCKP-UHFFFAOYSA-N
XLogP5.99
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
The IUPAC name of 3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione (CID 146201180) is 3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione.
What is the SMILES notation for 3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
The canonical SMILES for 3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione is C=C1CC2(OC1=O)C(=O)N(CCCCCCCCCCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12.
What is the InChIKey of 3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
The InChIKey is VKJZKZVCWMLCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O6/c1-24-22-34(42-30(24)38)26-16-10-12-18-28(26)36(32(34)40)20-14-8-6-4-3-5-7-9-15-21-37-29-19-13-11-17-27(29)35(33(37)41)23-25(2)31(39)43-35/h10-13,16-19H,1-9,14-15,20-23H2.
What are the key properties of 3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione has a molecular weight of 582.70 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylidene-1-[11-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)undecyl]spiro[indole-3,5'-oxolane]-2,2'-dione is sourced from PubChem (CID 146201180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).