1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde

C16H13NO4 — CID 135015958

IUPAC1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde
SMILESC=C=CC1(C=O)C(=O)OCC12C(=O)N(C)c1ccccc12
InChIInChI=1S/C16H13NO4/c1-3-8-15(9-18)14(20)21-10-16(15)11-6-4-5-7-12(11)17(2)13(16)19/h4-9H,1,10H2,2H3
InChIKeyRUJOZHLCNVHZFH-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.98
Rot. Bonds2

About 1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde

1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde (PubChem CID 135015958) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde
PubChem CID135015958
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde
SMILESC=C=CC1(C=O)C(=O)OCC12C(=O)N(C)c1ccccc12
InChIInChI=1S/C16H13NO4/c1-3-8-15(9-18)14(20)21-10-16(15)11-6-4-5-7-12(11)17(2)13(16)19/h4-9H,1,10H2,2H3
InChIKeyRUJOZHLCNVHZFH-UHFFFAOYSA-N
XLogP0.98
TPSA63.68 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 ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxo-3-indolinecarboxylate
CID 23723129
(1-Methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 3159608
1,2-Dihydrospiro[indole-3,3'-oxolan]-2-one
CID 58171286
Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate
CID 4608942
diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate
CID 122193086
ethyl (1S,2S,3S,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048745
ethyl (1S,2R,3R,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048747
ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050611
ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050948
tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 134153485
[1-Methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate
CID 102499449
Methyl 1-methyl-2-oxoindoline-3-carboxylate
CID 11805845

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde?
The IUPAC name of 1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde (CID 135015958) is 1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde.
What is the SMILES notation for 1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde?
The canonical SMILES for 1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde is C=C=CC1(C=O)C(=O)OCC12C(=O)N(C)c1ccccc12.
What is the InChIKey of 1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde?
The InChIKey is RUJOZHLCNVHZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-3-8-15(9-18)14(20)21-10-16(15)11-6-4-5-7-12(11)17(2)13(16)19/h4-9H,1,10H2,2H3.
What are the key properties of 1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde?
1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde has a molecular weight of 283.28 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde is sourced from PubChem (CID 135015958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).