3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile

C15H10BrN3O — CID 3728994

IUPAC3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile
SMILESN#CC1(Nc2cccc(Br)c2)C(=O)Nc2ccccc21
InChIInChI=1S/C15H10BrN3O/c16-10-4-3-5-11(8-10)19-15(9-17)12-6-1-2-7-13(12)18-14(15)20/h1-8,19H,(H,18,20)
InChIKeyKWLLOZQKTMTYOZ-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.23
Rot. Bonds2

About 3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile

3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile (PubChem CID 3728994) has the molecular formula C15H10BrN3O and a molecular weight of 328.17 g/mol. Its IUPAC name is 3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile
PubChem CID3728994
Molecular FormulaC15H10BrN3O
Molecular Weight328.17 g/mol
Exact Mass327.00
IUPAC Name3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile
SMILESN#CC1(Nc2cccc(Br)c2)C(=O)Nc2ccccc21
InChIInChI=1S/C15H10BrN3O/c16-10-4-3-5-11(8-10)19-15(9-17)12-6-1-2-7-13(12)18-14(15)20/h1-8,19H,(H,18,20)
InChIKeyKWLLOZQKTMTYOZ-UHFFFAOYSA-N
XLogP3.23
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile?
The IUPAC name of 3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile (CID 3728994) is 3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile.
What is the SMILES notation for 3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile?
The canonical SMILES for 3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile is N#CC1(Nc2cccc(Br)c2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile?
The InChIKey is KWLLOZQKTMTYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O/c16-10-4-3-5-11(8-10)19-15(9-17)12-6-1-2-7-13(12)18-14(15)20/h1-8,19H,(H,18,20).
What are the key properties of 3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile?
3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile has a molecular weight of 328.17 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile is sourced from PubChem (CID 3728994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).