3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione

C13H9N3O2 — CID 123229041

IUPAC3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione
SMILES[C-]#[N+]c1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
InChIInChI=1S/C13H9N3O2/c1-14-7-2-3-11-8(4-7)10(6-15-11)9-5-12(17)16-13(9)18/h2-4,6,9,15H,5H2,(H,16,17,18)
InChIKeyZGNZUDNGNWWUEX-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.85
Rot. Bonds1

About 3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione

3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione (PubChem CID 123229041) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione
PubChem CID123229041
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione
SMILES[C-]#[N+]c1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
InChIInChI=1S/C13H9N3O2/c1-14-7-2-3-11-8(4-7)10(6-15-11)9-5-12(17)16-13(9)18/h2-4,6,9,15H,5H2,(H,16,17,18)
InChIKeyZGNZUDNGNWWUEX-UHFFFAOYSA-N
XLogP1.85
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(hydroxymethyl)-1H-indol-3-yl]pyrrolidine-2,5-dione
CID 118520343
3-(5,6-difluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 86240717
(3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 124677171
(3R)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 124677172
3-(6-bromo-5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 118511986
3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile
CID 118512091
3-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 86240712
1-[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]-N,N-dimethylmethanamine
CID 23518962
5-isocyano-3-[2-(pyrrolidin-1-ylmethyl)cyclopropyl]-1H-indole
CID 23518993
1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine
CID 58697553
N-ethyl-3-[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]propan-1-amine
CID 23519072
N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine
CID 23519053

Frequently Asked Questions

What is the IUPAC name of 3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione (CID 123229041) is 3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione is [C-]#[N+]c1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1.
What is the InChIKey of 3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is ZGNZUDNGNWWUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c1-14-7-2-3-11-8(4-7)10(6-15-11)9-5-12(17)16-13(9)18/h2-4,6,9,15H,5H2,(H,16,17,18).
What are the key properties of 3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione?
3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 239.23 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 123229041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).