2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide

C17H14BrN3O — CID 163630398

IUPAC2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide
SMILESN#Cc1ccc2c(c1)C(Br)CN2Cc1ccccc1C(N)=O
InChIInChI=1S/C17H14BrN3O/c18-15-10-21(16-6-5-11(8-19)7-14(15)16)9-12-3-1-2-4-13(12)17(20)22/h1-7,15H,9-10H2,(H2,20,22)
InChIKeyHVOMGAPNRIMABF-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.11
Rot. Bonds3

About 2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide

2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide (PubChem CID 163630398) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide.

Molecular Properties

Compound Name2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide
PubChem CID163630398
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide
SMILESN#Cc1ccc2c(c1)C(Br)CN2Cc1ccccc1C(N)=O
InChIInChI=1S/C17H14BrN3O/c18-15-10-21(16-6-5-11(8-19)7-14(15)16)9-12-3-1-2-4-13(12)17(20)22/h1-7,15H,9-10H2,(H2,20,22)
InChIKeyHVOMGAPNRIMABF-UHFFFAOYSA-N
XLogP3.11
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide?
The IUPAC name of 2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide (CID 163630398) is 2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide.
What is the SMILES notation for 2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide?
The canonical SMILES for 2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide is N#Cc1ccc2c(c1)C(Br)CN2Cc1ccccc1C(N)=O.
What is the InChIKey of 2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide?
The InChIKey is HVOMGAPNRIMABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O/c18-15-10-21(16-6-5-11(8-19)7-14(15)16)9-12-3-1-2-4-13(12)17(20)22/h1-7,15H,9-10H2,(H2,20,22).
What are the key properties of 2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide?
2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide has a molecular weight of 356.22 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-cyano-2,3-dihydroindol-1-yl)methyl]benzamide is sourced from PubChem (CID 163630398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).