methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate

C17H16BrNO2 — CID 54545913

IUPACmethyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2cc(Br)ccc2N1Cc1ccccc1
InChIInChI=1S/C17H16BrNO2/c1-21-17(20)16-10-13-9-14(18)7-8-15(13)19(16)11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3
InChIKeyZGNBGHDWFXGUJJ-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.55
Rot. Bonds3

About methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate

methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate (PubChem CID 54545913) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate
PubChem CID54545913
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Namemethyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2cc(Br)ccc2N1Cc1ccccc1
InChIInChI=1S/C17H16BrNO2/c1-21-17(20)16-10-13-9-14(18)7-8-15(13)19(16)11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3
InChIKeyZGNBGHDWFXGUJJ-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid
CID 22106730
methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556
tert-butyl N-(1-benzyl-6-bromo-3,4-dihydro-2H-quinolin-3-yl)carbamate
CID 59297053
methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 100944786
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 130405907
methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate
CID 57070963
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate
CID 11164566

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate (CID 54545913) is methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate is COC(=O)C1Cc2cc(Br)ccc2N1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate?
The InChIKey is ZGNBGHDWFXGUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-21-17(20)16-10-13-9-14(18)7-8-15(13)19(16)11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3.
What are the key properties of methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate?
methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate has a molecular weight of 346.22 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 54545913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).