3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione

C36H40N2O6 — CID 135172881

IUPAC3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione
SMILESC=C1CC2(OC1=O)C(=O)N(CCCCCCCCCCCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12
InChIInChI=1S/C36H40N2O6/c1-25-23-35(43-31(25)39)27-17-11-13-19-29(27)37(33(35)41)21-15-9-7-5-3-4-6-8-10-16-22-38-30-20-14-12-18-28(30)36(34(38)42)24-26(2)32(40)44-36/h11-14,17-20H,1-10,15-16,21-24H2
InChIKeyHMXLMQQXGDFDPB-UHFFFAOYSA-N
MW596.72 g/mol
LogP6.38
Rot. Bonds13

About 3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione

3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione (PubChem CID 135172881) has the molecular formula C36H40N2O6 and a molecular weight of 596.72 g/mol. Its IUPAC name is 3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione
PubChem CID135172881
Molecular FormulaC36H40N2O6
Molecular Weight596.72 g/mol
Exact Mass596.29
IUPAC Name3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione
SMILESC=C1CC2(OC1=O)C(=O)N(CCCCCCCCCCCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12
InChIInChI=1S/C36H40N2O6/c1-25-23-35(43-31(25)39)27-17-11-13-19-29(27)37(33(35)41)21-15-9-7-5-3-4-6-8-10-16-22-38-30-20-14-12-18-28(30)36(34(38)42)24-26(2)32(40)44-36/h11-14,17-20H,1-10,15-16,21-24H2
InChIKeyHMXLMQQXGDFDPB-UHFFFAOYSA-N
XLogP6.38
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 56.38
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-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
The IUPAC name of 3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione (CID 135172881) is 3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione.
What is the SMILES notation for 3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
The canonical SMILES for 3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione is C=C1CC2(OC1=O)C(=O)N(CCCCCCCCCCCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12.
What is the InChIKey of 3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
The InChIKey is HMXLMQQXGDFDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O6/c1-25-23-35(43-31(25)39)27-17-11-13-19-29(27)37(33(35)41)21-15-9-7-5-3-4-6-8-10-16-22-38-30-20-14-12-18-28(30)36(34(38)42)24-26(2)32(40)44-36/h11-14,17-20H,1-10,15-16,21-24H2.
What are the key properties of 3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione has a molecular weight of 596.72 g/mol, XLogP of 6.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylidene-1-[12-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)dodecyl]spiro[indole-3,5'-oxolane]-2,2'-dione is sourced from PubChem (CID 135172881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).