2,3-bis(1H-indol-3-yl)but-2-enedioic acid

C20H14N2O4 — CID 57224094

IUPAC2,3-bis(1H-indol-3-yl)but-2-enedioic acid
SMILESO=C(O)C(=C(C(=O)O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C20H14N2O4/c23-19(24)17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)26)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24)(H,25,26)
InChIKeyBAJOYUYFYJCQHH-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.73
Rot. Bonds4

About 2,3-bis(1H-indol-3-yl)but-2-enedioic acid

2,3-bis(1H-indol-3-yl)but-2-enedioic acid (PubChem CID 57224094) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2,3-bis(1H-indol-3-yl)but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(1H-indol-3-yl)but-2-enedioic acid
PubChem CID57224094
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name2,3-bis(1H-indol-3-yl)but-2-enedioic acid
SMILESO=C(O)C(=C(C(=O)O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C20H14N2O4/c23-19(24)17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)26)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24)(H,25,26)
InChIKeyBAJOYUYFYJCQHH-UHFFFAOYSA-N
XLogP3.73
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid
CID 22410568
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
sodium 1H-indole-3-carboxylate
CID 23698293
N-oxo-1H-indole-3-carboxamide
CID 88522766
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
(Z)-3-hydroxy-1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 101442248
diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate
CID 177467670
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
(Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one
CID 101407853
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1H-indol-3-yl)but-2-enedioic acid?
The IUPAC name of 2,3-bis(1H-indol-3-yl)but-2-enedioic acid (CID 57224094) is 2,3-bis(1H-indol-3-yl)but-2-enedioic acid.
What is the SMILES notation for 2,3-bis(1H-indol-3-yl)but-2-enedioic acid?
The canonical SMILES for 2,3-bis(1H-indol-3-yl)but-2-enedioic acid is O=C(O)C(=C(C(=O)O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 2,3-bis(1H-indol-3-yl)but-2-enedioic acid?
The InChIKey is BAJOYUYFYJCQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4/c23-19(24)17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)26)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24)(H,25,26).
What are the key properties of 2,3-bis(1H-indol-3-yl)but-2-enedioic acid?
2,3-bis(1H-indol-3-yl)but-2-enedioic acid has a molecular weight of 346.34 g/mol, XLogP of 3.73, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1H-indol-3-yl)but-2-enedioic acid is sourced from PubChem (CID 57224094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).