1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one

C15H20BrNO — CID 82259189

IUPAC1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1c2ccc(CCBr)cc2CC1C
InChIInChI=1S/C15H20BrNO/c1-10(2)15(18)17-11(3)8-13-9-12(6-7-16)4-5-14(13)17/h4-5,9-11H,6-8H2,1-3H3
InChIKeySDAWFUFJTBGCIL-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.56
Rot. Bonds3

About 1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one

1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one (PubChem CID 82259189) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
PubChem CID82259189
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1c2ccc(CCBr)cc2CC1C
InChIInChI=1S/C15H20BrNO/c1-10(2)15(18)17-11(3)8-13-9-12(6-7-16)4-5-14(13)17/h4-5,9-11H,6-8H2,1-3H3
InChIKeySDAWFUFJTBGCIL-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82260520
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259581
5-[2-methyl-1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260173
[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 82259192
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82259583
2-ethyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260575
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 82260529
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 82259582
3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260576
1-[5-(2-bromopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258678
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)butanoate
CID 82350336

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one (CID 82259189) is 1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1c2ccc(CCBr)cc2CC1C.
What is the InChIKey of 1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
The InChIKey is SDAWFUFJTBGCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-10(2)15(18)17-11(3)8-13-9-12(6-7-16)4-5-14(13)17/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of 1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one has a molecular weight of 310.24 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 82259189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).