2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C19H17BrN2O2 — CID 47029756

IUPAC2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCOc2ccccc21
InChIInChI=1S/C19H17BrN2O2/c1-12-14(15-10-13(20)6-7-16(15)21-12)11-19(23)22-8-9-24-18-5-3-2-4-17(18)22/h2-7,10,21H,8-9,11H2,1H3
InChIKeyHNSWEKLPLXYADW-UHFFFAOYSA-N
MW385.26 g/mol
LogP4.21
Rot. Bonds2

About 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 47029756) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID47029756
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCOc2ccccc21
InChIInChI=1S/C19H17BrN2O2/c1-12-14(15-10-13(20)6-7-16(15)21-12)11-19(23)22-8-9-24-18-5-3-2-4-17(18)22/h2-7,10,21H,8-9,11H2,1H3
InChIKeyHNSWEKLPLXYADW-UHFFFAOYSA-N
XLogP4.21
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 47029756) is 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is Cc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCOc2ccccc21.
What is the InChIKey of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is HNSWEKLPLXYADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2/c1-12-14(15-10-13(20)6-7-16(15)21-12)11-19(23)22-8-9-24-18-5-3-2-4-17(18)22/h2-7,10,21H,8-9,11H2,1H3.
What are the key properties of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 385.26 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 47029756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).