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

C31H28N2O6 — CID 146201221

IUPAC3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione
SMILESC=C1CC2(OC1=O)C(=O)N(CC/C=C\CCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12
InChIInChI=1S/C31H28N2O6/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/h3-4,6-9,12-15H,1-2,5,10-11,16-19H2/b4-3-
InChIKeyUGUARWKJLLZEAV-ARJAWSKDSA-N
MW524.57 g/mol
LogP4.20
Rot. Bonds7

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

3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione (PubChem CID 146201221) has the molecular formula C31H28N2O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is 3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione
PubChem CID146201221
Molecular FormulaC31H28N2O6
Molecular Weight524.57 g/mol
Exact Mass524.19
IUPAC Name3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione
SMILESC=C1CC2(OC1=O)C(=O)N(CC/C=C\CCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12
InChIInChI=1S/C31H28N2O6/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/h3-4,6-9,12-15H,1-2,5,10-11,16-19H2/b4-3-
InChIKeyUGUARWKJLLZEAV-ARJAWSKDSA-N
XLogP4.20
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3'-methylidene-1-[8-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-pyrrolidine]-1-yl)octyl]spiro[indole-3,5'-pyrrolidine]-2,2'-dione
CID 162697024
3'-methylidene-1-[9-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-pyrrolidine]-1-yl)nonyl]spiro[indole-3,5'-pyrrolidine]-2,2'-dione
CID 162697018
1-(3-bromopropyl)-3,3-dimethylindol-2-one
CID 15881759
(3R)-1-(2-phenylethyl)spiro[indole-3,2'-oxane]-2,4'-dione
CID 135305792
1-(5-bromopentyl)-3,3-dimethylindol-2-one
CID 80500399
3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile
CID 134968069
1-[(2,3-dioxoindol-1-yl)methyl]indole-2,3-dione;1H-indole-2,3-dione;methyl 2-[[3-hydroxy-1-[[3-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-2-oxoindol-1-yl]methyl]-2-oxoindol-3-yl]methyl]prop-2-enoate;3'-methylidene-1-[(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)methyl]spiro[indole-3,5'-oxolane]-2,2'-dione
CID 159909930
1-(3-methoxypropyl)-3,3-dimethylindol-2-one
CID 66707162
(2'Z)-2'-benzylidene-1-methylspiro[indole-3,5'-oxolane]-2,3'-dione
CID 66573824
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889643
3-benzyl-1'-prop-2-enylspiro[1,3-oxazolidine-5,3'-indole]-2'-one
CID 11359113
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CID 7036177

Frequently Asked Questions

What is the IUPAC name of 3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
The IUPAC name of 3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione (CID 146201221) is 3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione.
What is the SMILES notation for 3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
The canonical SMILES for 3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione is C=C1CC2(OC1=O)C(=O)N(CC/C=C\CCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12.
What is the InChIKey of 3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
The InChIKey is UGUARWKJLLZEAV-ARJAWSKDSA-N. The full InChI is InChI=1S/C31H28N2O6/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/h3-4,6-9,12-15H,1-2,5,10-11,16-19H2/b4-3-.
What are the key properties of 3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione?
3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione has a molecular weight of 524.57 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylidene-1-[(Z)-7-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)hept-4-enyl]spiro[indole-3,5'-oxolane]-2,2'-dione is sourced from PubChem (CID 146201221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).