(3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid

C14H15NO4 — CID 174232199

IUPAC(3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid
SMILESCCO/C(CC)=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H15NO4/c1-3-11(19-4-2)12-9-7-8(14(17)18)5-6-10(9)15-13(12)16/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)/b12-11-
InChIKeySUCRMZBLKOWOSQ-QXMHVHEDSA-N
MW261.28 g/mol
LogP2.49
Rot. Bonds4

About (3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid

(3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid (PubChem CID 174232199) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid
PubChem CID174232199
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid
SMILESCCO/C(CC)=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H15NO4/c1-3-11(19-4-2)12-9-7-8(14(17)18)5-6-10(9)15-13(12)16/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)/b12-11-
InChIKeySUCRMZBLKOWOSQ-QXMHVHEDSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[chloro-(4-methoxycarbonylphenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 135317725
(3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980314
diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate
CID 71483490
ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate
CID 21159980
3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 135318021
2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid
CID 158902118
diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate
CID 139078132
methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate
CID 139915806
2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 61498776
4-[1-(6-ethoxycarbonyl-2-oxo-1H-indol-3-ylidene)propan-2-ylamino]benzoic acid
CID 67454822
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
propanoic acid;terephthalic acid
CID 158352815

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid?
The IUPAC name of (3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid (CID 174232199) is (3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid.
What is the SMILES notation for (3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid?
The canonical SMILES for (3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid is CCO/C(CC)=C1\C(=O)Nc2ccc(C(=O)O)cc21.
What is the InChIKey of (3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid?
The InChIKey is SUCRMZBLKOWOSQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-11(19-4-2)12-9-7-8(14(17)18)5-6-10(9)15-13(12)16/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)/b12-11-.
What are the key properties of (3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid?
(3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid is sourced from PubChem (CID 174232199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).