(5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate

C12H14BrNO2 — CID 90124476

IUPAC(5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate
SMILESCC(=O)OCC1(C)CNc2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO2/c1-8(15)16-7-12(2)6-14-11-4-3-9(13)5-10(11)12/h3-5,14H,6-7H2,1-2H3
InChIKeyVUQMWEDKZZCTLP-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.70
Rot. Bonds2

About (5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate

(5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate (PubChem CID 90124476) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is (5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate.

Molecular Properties

Compound Name(5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate
PubChem CID90124476
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name(5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate
SMILESCC(=O)OCC1(C)CNc2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO2/c1-8(15)16-7-12(2)6-14-11-4-3-9(13)5-10(11)12/h3-5,14H,6-7H2,1-2H3
InChIKeyVUQMWEDKZZCTLP-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3,3-difluoro-1,2-dihydroindole
CID 135392171
5-bromo-3-methyl-3-propan-2-yl-1,2-dihydroindole
CID 106701891
methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate
CID 125474692
1-(7-bromo-2,2-dimethyl-3,4-dihydroquinoxalin-1-yl)ethanone
CID 84643123
(3R)-3-ethyl-3-methyl-1,2-dihydroindol-5-amine
CID 125453278
6-bromo-3-(2-methoxyethyl)-3-methyl-1,2-dihydroindole
CID 58221860
7-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 115429330
7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine
CID 84729417
N-benzyl-2-[2-(5-bromo-3-methyl-1,2-dihydroindol-3-yl)ethyl-methylamino]-2-(2-bromophenyl)acetamide
CID 24955107
(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 752249
3,5-diethyl-3-methyl-1,2-dihydroindole
CID 165441920
2,7-dibromo-9,9-dimethyl-10H-acridine
CID 67414167

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate?
The IUPAC name of (5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate (CID 90124476) is (5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate.
What is the SMILES notation for (5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate?
The canonical SMILES for (5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate is CC(=O)OCC1(C)CNc2ccc(Br)cc21.
What is the InChIKey of (5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate?
The InChIKey is VUQMWEDKZZCTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8(15)16-7-12(2)6-14-11-4-3-9(13)5-10(11)12/h3-5,14H,6-7H2,1-2H3.
What are the key properties of (5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate?
(5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate has a molecular weight of 284.15 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate is sourced from PubChem (CID 90124476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).