4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid

C17H18N2O4 — CID 4088270

IUPAC4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIInChI=1S/C17H18N2O4/c20-15(5-6-17(22)23)18-9-7-13(8-10-18)19-14-4-2-1-3-12(14)11-16(19)21/h1-6,13H,7-11H2,(H,22,23)
InChIKeyNATXOQAZMXCYLE-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.21
Rot. Bonds3

About 4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid

4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid (PubChem CID 4088270) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid
PubChem CID4088270
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIInChI=1S/C17H18N2O4/c20-15(5-6-17(22)23)18-9-7-13(8-10-18)19-14-4-2-1-3-12(14)11-16(19)21/h1-6,13H,7-11H2,(H,22,23)
InChIKeyNATXOQAZMXCYLE-UHFFFAOYSA-N
XLogP1.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]benzoic acid
CID 3701020
tert-butyl 4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylate
CID 67472855
1-(1-ethylpiperidin-4-yl)-3H-indol-2-one
CID 71199047
1-[1-[4-[4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidin-4-yl]-3H-indol-2-one
CID 59030980
4-oxo-4-(3-phenylpyrrolidin-1-yl)but-2-enoic acid
CID 74894511
1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-3H-indol-2-one
CID 22558083
4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]benzaldehyde
CID 19030828
1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3H-indol-2-one
CID 22558141
3-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121156873
(2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid
CID 69141083
1-[1-(6-chloro-1-propylindole-3-carbonyl)piperidin-4-yl]-3H-indol-2-one
CID 174598420
1-(1-nonan-4-ylpiperidin-4-yl)-3H-indol-2-one
CID 143069850

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid (CID 4088270) is 4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid is O=C(O)C=CC(=O)N1CCC(N2C(=O)Cc3ccccc32)CC1.
What is the InChIKey of 4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid?
The InChIKey is NATXOQAZMXCYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-15(5-6-17(22)23)18-9-7-13(8-10-18)19-14-4-2-1-3-12(14)11-16(19)21/h1-6,13H,7-11H2,(H,22,23).
What are the key properties of 4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid?
4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid has a molecular weight of 314.34 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 4088270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).