4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid

C19H14N2O4 — CID 43826810

IUPAC4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(c3c[nH]c4ccccc34)C2=O)cc1
InChIInChI=1S/C19H14N2O4/c22-17-9-14(15-10-20-16-4-2-1-3-13(15)16)18(23)21(17)12-7-5-11(6-8-12)19(24)25/h1-8,10,14,20H,9H2,(H,24,25)
InChIKeyKKEMETYGJYFOAX-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.91
Rot. Bonds3

About 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 43826810) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID43826810
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(c3c[nH]c4ccccc34)C2=O)cc1
InChIInChI=1S/C19H14N2O4/c22-17-9-14(15-10-20-16-4-2-1-3-13(15)16)18(23)21(17)12-7-5-11(6-8-12)19(24)25/h1-8,10,14,20H,9H2,(H,24,25)
InChIKeyKKEMETYGJYFOAX-UHFFFAOYSA-N
XLogP2.91
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 43826810) is 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CC(c3c[nH]c4ccccc34)C2=O)cc1.
What is the InChIKey of 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is KKEMETYGJYFOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c22-17-9-14(15-10-20-16-4-2-1-3-13(15)16)18(23)21(17)12-7-5-11(6-8-12)19(24)25/h1-8,10,14,20H,9H2,(H,24,25).
What are the key properties of 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 334.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 43826810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).