[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate

C18H16BrNO3 — CID 2429819

IUPAC[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C18H16BrNO3/c1-12-10-13-6-2-5-9-16(13)20(12)17(21)11-23-18(22)14-7-3-4-8-15(14)19/h2-9,12H,10-11H2,1H3/t12-/m0/s1
InChIKeyKZCRUEYLIWEBHZ-LBPRGKRZSA-N
MW374.23 g/mol
LogP3.58
Rot. Bonds3

About [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate (PubChem CID 2429819) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate
PubChem CID2429819
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C18H16BrNO3/c1-12-10-13-6-2-5-9-16(13)20(12)17(21)11-23-18(22)14-7-3-4-8-15(14)19/h2-9,12H,10-11H2,1H3/t12-/m0/s1
InChIKeyKZCRUEYLIWEBHZ-LBPRGKRZSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7485166
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-fluorobenzoate
CID 18776805
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 2399115
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365676
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
CID 55357952
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-benzylbenzoate
CID 7809555
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4790362
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075553
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2110241
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619953
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366038

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate (CID 2429819) is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate is C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1Br.
What is the InChIKey of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is KZCRUEYLIWEBHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-12-10-13-6-2-5-9-16(13)20(12)17(21)11-23-18(22)14-7-3-4-8-15(14)19/h2-9,12H,10-11H2,1H3/t12-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate?
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate has a molecular weight of 374.23 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 2429819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).