methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate

C12H14BrNO2 — CID 70304985

IUPACmethyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate
SMILESCOC(=O)CCC1CNc2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2/c1-16-12(15)5-2-8-7-14-11-6-9(13)3-4-10(8)11/h3-4,6,8,14H,2,5,7H2,1H3
InChIKeyZBHUWFPQASWXBD-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.91
Rot. Bonds3

About methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate

methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate (PubChem CID 70304985) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate
PubChem CID70304985
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Namemethyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate
SMILESCOC(=O)CCC1CNc2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2/c1-16-12(15)5-2-8-7-14-11-6-9(13)3-4-10(8)11/h3-4,6,8,14H,2,5,7H2,1H3
InChIKeyZBHUWFPQASWXBD-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-bromo-2,3-dihydro-1H-indol-3-yl)methanamine
CID 82276709
methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate
CID 155021360
ethyl 3-[(3R)-5-methoxy-2,3-dihydro-1H-indol-3-yl]propanoate
CID 23652761
methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate
CID 12799984
methyl 2-(7-bromo-2,3-dihydro-1H-indol-3-yl)acetate
CID 115050329
ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate
CID 70824239
3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid
CID 117202167
methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride
CID 71455369
methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 138319732
methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
CID 126662488
(3R)-5-bromo-3-ethyl-2,3-dihydro-1H-indole
CID 95430883
(5-bromo-2,3-dihydro-1H-indol-3-yl)methanol
CID 71068546

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate (CID 70304985) is methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate is COC(=O)CCC1CNc2cc(Br)ccc21.
What is the InChIKey of methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate?
The InChIKey is ZBHUWFPQASWXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-16-12(15)5-2-8-7-14-11-6-9(13)3-4-10(8)11/h3-4,6,8,14H,2,5,7H2,1H3.
What are the key properties of methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate?
methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate has a molecular weight of 284.15 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate is sourced from PubChem (CID 70304985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).