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

C12H9NO3 — CID 12618365

IUPAC(E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C12H9NO3/c14-11(5-6-12(15)16)10-7-8-3-1-2-4-9(8)13-10/h1-7,13H,(H,15,16)/b6-5+
InChIKeyYHHJFPYVUUXHOR-AATRIKPKSA-N
MW215.21 g/mol
LogP1.99
Rot. Bonds3

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

(E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid (PubChem CID 12618365) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is (E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid
PubChem CID12618365
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name(E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C12H9NO3/c14-11(5-6-12(15)16)10-7-8-3-1-2-4-9(8)13-10/h1-7,13H,(H,15,16)/b6-5+
InChIKeyYHHJFPYVUUXHOR-AATRIKPKSA-N
XLogP1.99
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1H-indole-2-carboxylic acid
CID 91052830
2-[2-(1H-indol-2-yl)-1,2-diphenylethenyl]-1H-indole
CID 141243954
1H-indole-2-carbothioic S-acid
CID 4713092
chloro 1H-indole-2-carboxylate
CID 68813525
3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one
CID 123915501
2,5-bis(1H-indole-2-carbonyl)terephthalic acid
CID 70529357
2-[1H-indole-2-carbonyl(prop-2-enyl)amino]acetic acid
CID 79262806
N-[2-(prop-2-enoylamino)ethyl]-1H-indole-2-carboxamide
CID 146087723
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-indole
CID 155367147
cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid
CID 22129260
potassium N-oxido-1H-indole-2-carboxamide
CID 23661896
N-ethyl-N-methyl-1H-indole-2-carboxamide
CID 43421002

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid (CID 12618365) is (E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of (E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid?
The InChIKey is YHHJFPYVUUXHOR-AATRIKPKSA-N. The full InChI is InChI=1S/C12H9NO3/c14-11(5-6-12(15)16)10-7-8-3-1-2-4-9(8)13-10/h1-7,13H,(H,15,16)/b6-5+.
What are the key properties of (E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid?
(E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 12618365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).