1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone

C17H16BrNO — CID 47444494

IUPAC1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C17H16BrNO/c1-12-2-4-13(5-3-12)10-17(20)19-9-8-14-11-15(18)6-7-16(14)19/h2-7,11H,8-10H2,1H3
InChIKeyUKHXQECFGYYNAS-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.89
Rot. Bonds2

About 1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone

1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone (PubChem CID 47444494) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone
PubChem CID47444494
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C17H16BrNO/c1-12-2-4-13(5-3-12)10-17(20)19-9-8-14-11-15(18)6-7-16(14)19/h2-7,11H,8-10H2,1H3
InChIKeyUKHXQECFGYYNAS-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone (CID 47444494) is 1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCc3cc(Br)ccc32)cc1.
What is the InChIKey of 1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone?
The InChIKey is UKHXQECFGYYNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-12-2-4-13(5-3-12)10-17(20)19-9-8-14-11-15(18)6-7-16(14)19/h2-7,11H,8-10H2,1H3.
What are the key properties of 1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone?
1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone has a molecular weight of 330.23 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 47444494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).