(E)-4-indol-1-yl-4-oxobut-2-enoic acid

C12H9NO3 — CID 1201177

IUPAC(E)-4-indol-1-yl-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)n1ccc2ccccc21
InChIInChI=1S/C12H9NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-8H,(H,15,16)/b6-5+
InChIKeyOCZKIRGOZAKDNV-AATRIKPKSA-N
MW215.21 g/mol
LogP1.92
Rot. Bonds2

About (E)-4-indol-1-yl-4-oxobut-2-enoic acid

(E)-4-indol-1-yl-4-oxobut-2-enoic acid (PubChem CID 1201177) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is (E)-4-indol-1-yl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-indol-1-yl-4-oxobut-2-enoic acid
PubChem CID1201177
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name(E)-4-indol-1-yl-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)n1ccc2ccccc21
InChIInChI=1S/C12H9NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-8H,(H,15,16)/b6-5+
InChIKeyOCZKIRGOZAKDNV-AATRIKPKSA-N
XLogP1.92
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.92
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

(E)-4-(5-fluoroindol-1-yl)-4-oxobut-2-enoic acid
CID 83971044
1-indol-1-ylethanone;hydrochloride
CID 21333501
(E)-4-indol-1-ylbut-2-enoic acid
CID 62344116
1-indol-1-yl-2-phenylethanone
CID 118536016
1-indol-1-yl-2-methylpropan-1-one
CID 12637473
fluoro indole-1-carboxylate
CID 129249849
2,2-dichloro-1-indol-1-ylethanone
CID 15325054
(E)-1-(5-methylindol-1-yl)-3-phenylprop-2-en-1-one
CID 56677168
but-2-enedioic acid;N-pyridin-4-ylindol-1-amine
CID 57346992
4-indol-1-yl-4-oxobutanamide
CID 84553197
indol-1-yl-(4-methylphenyl)methanone
CID 10955526
aniline;but-2-enedioic acid
CID 160758978

Frequently Asked Questions

What is the IUPAC name of (E)-4-indol-1-yl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-indol-1-yl-4-oxobut-2-enoic acid (CID 1201177) is (E)-4-indol-1-yl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-indol-1-yl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-indol-1-yl-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)n1ccc2ccccc21.
What is the InChIKey of (E)-4-indol-1-yl-4-oxobut-2-enoic acid?
The InChIKey is OCZKIRGOZAKDNV-AATRIKPKSA-N. The full InChI is InChI=1S/C12H9NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-8H,(H,15,16)/b6-5+.
What are the key properties of (E)-4-indol-1-yl-4-oxobut-2-enoic acid?
(E)-4-indol-1-yl-4-oxobut-2-enoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-indol-1-yl-4-oxobut-2-enoic acid is sourced from PubChem (CID 1201177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).