(3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione

C16H13NO4 — CID 135012809

IUPAC(3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione
SMILESC#CCO/C=C1/C(=O)OCC12C(=O)N(C)c1ccccc12
InChIInChI=1S/C16H13NO4/c1-3-8-20-9-12-14(18)21-10-16(12)11-6-4-5-7-13(11)17(2)15(16)19/h1,4-7,9H,8,10H2,2H3/b12-9-
InChIKeyOYQNBUTWUCGYLX-XFXZXTDPSA-N
MW283.28 g/mol
LogP0.99
Rot. Bonds2

About (3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione

(3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione (PubChem CID 135012809) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name(3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione
PubChem CID135012809
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione
SMILESC#CCO/C=C1/C(=O)OCC12C(=O)N(C)c1ccccc12
InChIInChI=1S/C16H13NO4/c1-3-8-20-9-12-14(18)21-10-16(12)11-6-4-5-7-13(11)17(2)15(16)19/h1,4-7,9H,8,10H2,2H3/b12-9-
InChIKeyOYQNBUTWUCGYLX-XFXZXTDPSA-N
XLogP0.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2'-amino-3'-cyano-6'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indoline-3,4'-pyran]-5'-carboxylate
CID 3156119
3H-Indole-3,3-diacetic acid, 1,2-dihydro-1-methyl-2-oxo-, diethyl ester
CID 244860
methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate
CID 134948779
(3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione
CID 135038910
ethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 10857346
spiro[1H-indole-3,4'-oxolane]-2,2'-dione
CID 75077203
5-fluoro-1'-pentylspiro[5,6-dihydro-2H-1-benzofuran-3,3'-indole]-2'-one
CID 68345954
Diethyl 2'-amino-6'-methyl-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 5132269
(3S,5'S)-5'-methylspiro[1H-indole-3,4'-oxolane]-2,2'-dione
CID 44820012
diethyl (1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanedioate
CID 5304565
Ethyl 2-(1,3-dimethyl-2-oxoindol-3-yl)acetate
CID 15833366
4-Oxo-2-(2-oxo-2,3-dihydro-1,3-dimethyl-1h-indole-3-yl)pentanoic acid ethyl ester
CID 23250583

Frequently Asked Questions

What is the IUPAC name of (3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione?
The IUPAC name of (3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione (CID 135012809) is (3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione.
What is the SMILES notation for (3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione?
The canonical SMILES for (3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione is C#CCO/C=C1/C(=O)OCC12C(=O)N(C)c1ccccc12.
What is the InChIKey of (3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione?
The InChIKey is OYQNBUTWUCGYLX-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H13NO4/c1-3-8-20-9-12-14(18)21-10-16(12)11-6-4-5-7-13(11)17(2)15(16)19/h1,4-7,9H,8,10H2,2H3/b12-9-.
What are the key properties of (3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione?
(3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione has a molecular weight of 283.28 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione is sourced from PubChem (CID 135012809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).