(E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid

C12H11NO3 — CID 726186

IUPAC(E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCc2ccccc21
InChIInChI=1S/C12H11NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-6H,7-8H2,(H,15,16)/b6-5+
InChIKeyXCYGCNJVPDEBPR-AATRIKPKSA-N
MW217.22 g/mol
LogP1.22
Rot. Bonds2

About (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid

(E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid (PubChem CID 726186) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
PubChem CID726186
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCc2ccccc21
InChIInChI=1S/C12H11NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-6H,7-8H2,(H,15,16)/b6-5+
InChIKeyXCYGCNJVPDEBPR-AATRIKPKSA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-Dihydro-1H-indol-1-yl)ethan-1-one
CID 27673
Asp7663
CID 44232532
(4-Methyl-2-oxo-2H-quinolin-1-yl)-acetic acid
CID 268297
methyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 667795
3-(2,3-Dihydro-1H-indol-1-yl)propanoic acid
CID 647211
1-(2,3-dihydro-1H-indol-1-yl)prop-2-en-1-one
CID 23317889
1-cyclopropanecarbonyl-2,3-dihydro-1H-indole
CID 730204
Methyl 2,3-dihydro-1H-indole-1-carboxylate
CID 690083
1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one
CID 4308221
4-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric acid
CID 730429
2-(1-(Cyclopentylmethyl)-7-fluoro-2-oxoindolin-3-ylidene)acetic acid
CID 44464525
(4-oxo-1,2,3,4-tetrahydro-5H-cyclopenta[c]quinolin-5-yl)acetic acid
CID 1511226

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid (CID 726186) is (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCc2ccccc21.
What is the InChIKey of (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is XCYGCNJVPDEBPR-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-6H,7-8H2,(H,15,16)/b6-5+.
What are the key properties of (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 217.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 726186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).