5-amino-1-benzylindole-2,3-dione

C15H12N2O2 — CID 53306407

IUPAC5-amino-1-benzylindole-2,3-dione
SMILESNc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C15H12N2O2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9,16H2
InChIKeyTUUMYNLGUOROMJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.00
Rot. Bonds2

About 5-amino-1-benzylindole-2,3-dione

5-amino-1-benzylindole-2,3-dione (PubChem CID 53306407) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-amino-1-benzylindole-2,3-dione.

Molecular Properties

Compound Name5-amino-1-benzylindole-2,3-dione
PubChem CID53306407
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name5-amino-1-benzylindole-2,3-dione
SMILESNc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C15H12N2O2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9,16H2
InChIKeyTUUMYNLGUOROMJ-UHFFFAOYSA-N
XLogP2.00
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzylindole-2,3-dione?
The IUPAC name of 5-amino-1-benzylindole-2,3-dione (CID 53306407) is 5-amino-1-benzylindole-2,3-dione.
What is the SMILES notation for 5-amino-1-benzylindole-2,3-dione?
The canonical SMILES for 5-amino-1-benzylindole-2,3-dione is Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1.
What is the InChIKey of 5-amino-1-benzylindole-2,3-dione?
The InChIKey is TUUMYNLGUOROMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9,16H2.
What are the key properties of 5-amino-1-benzylindole-2,3-dione?
5-amino-1-benzylindole-2,3-dione has a molecular weight of 252.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzylindole-2,3-dione is sourced from PubChem (CID 53306407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).