3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione

C31H30N2O6 — CID 135172889

IUPAC3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione
SMILESC=C1CC2(OC1=O)C(=O)N(CCCCCCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12
InChIInChI=1S/C31H30N2O6/c1-20-18-30(38-26(20)34)22-12-6-8-14-24(22)32(28(30)36)16-10-4-3-5-11-17-33-25-15-9-7-13-23(25)31(29(33)37)19-21(2)27(35)39-31/h6-9,12-15H,1-5,10-11,16-19H2
InChIKeyRDBJENUTQZIMBY-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.43
Rot. Bonds8

About 3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione

3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione (PubChem CID 135172889) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is 3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione
PubChem CID135172889
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione
SMILESC=C1CC2(OC1=O)C(=O)N(CCCCCCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12
InChIInChI=1S/C31H30N2O6/c1-20-18-30(38-26(20)34)22-12-6-8-14-24(22)32(28(30)36)16-10-4-3-5-11-17-33-25-15-9-7-13-23(25)31(29(33)37)19-21(2)27(35)39-31/h6-9,12-15H,1-5,10-11,16-19H2
InChIKeyRDBJENUTQZIMBY-UHFFFAOYSA-N
XLogP4.43
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.43
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-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
The IUPAC name of 3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione (CID 135172889) is 3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione.
What is the SMILES notation for 3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
The canonical SMILES for 3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione is C=C1CC2(OC1=O)C(=O)N(CCCCCCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12.
What is the InChIKey of 3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
The InChIKey is RDBJENUTQZIMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-20-18-30(38-26(20)34)22-12-6-8-14-24(22)32(28(30)36)16-10-4-3-5-11-17-33-25-15-9-7-13-23(25)31(29(33)37)19-21(2)27(35)39-31/h6-9,12-15H,1-5,10-11,16-19H2.
What are the key properties of 3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione has a molecular weight of 526.59 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylidene-1-[7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)heptyl]spiro[indole-3,5'-oxolane]-2,2'-dione is sourced from PubChem (CID 135172889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).