1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione

C17H13N3O2 — CID 147187948

IUPAC1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCn2cnc3ccccc32)c2ccccc21
InChIInChI=1S/C17H13N3O2/c21-16-12-5-1-3-7-14(12)20(17(16)22)10-9-19-11-18-13-6-2-4-8-15(13)19/h1-8,11H,9-10H2
InChIKeyCAWCOJAOSPYWPA-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.27
Rot. Bonds3

About 1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione

1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione (PubChem CID 147187948) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione
PubChem CID147187948
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCn2cnc3ccccc32)c2ccccc21
InChIInChI=1S/C17H13N3O2/c21-16-12-5-1-3-7-14(12)20(17(16)22)10-9-19-11-18-13-6-2-4-8-15(13)19/h1-8,11H,9-10H2
InChIKeyCAWCOJAOSPYWPA-UHFFFAOYSA-N
XLogP2.27
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione?
The IUPAC name of 1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione (CID 147187948) is 1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione.
What is the SMILES notation for 1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione?
The canonical SMILES for 1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione is O=C1C(=O)N(CCn2cnc3ccccc32)c2ccccc21.
What is the InChIKey of 1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione?
The InChIKey is CAWCOJAOSPYWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c21-16-12-5-1-3-7-14(12)20(17(16)22)10-9-19-11-18-13-6-2-4-8-15(13)19/h1-8,11H,9-10H2.
What are the key properties of 1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione?
1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione has a molecular weight of 291.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzimidazol-1-yl)ethyl]indole-2,3-dione is sourced from PubChem (CID 147187948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).