5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate

C43H53BrIN4O9+ — CID 160885531

IUPAC5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate
SMILESBrc1ccc2c(c1)C=[C+]N2.COC(=O)[C@@H](C)CI.COC(=O)[C@@H](C)CO.COC(=O)[C@@H](C)Cc1ccc2[nH]ccc2c1.COC(=O)[C@@H](N)Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C13H15NO2.C12H14N2O2.C8H5BrN.C5H9IO2.C5H10O3/c1-9(13(15)16-2)7-10-3-4-12-11(8-10)5-6-14-12;1-16-12(15)10(13)7-8-2-3-11-9(6-8)4-5-14-11;9-7-1-2-8-6(5-7)3-4-10-8;2*1-4(3-6)5(7)8-2/h3-6,8-9,14H,7H2,1-2H3;2-6,10,14H,7,13H2,1H3;1-3,5,10H;4H,3H2,1-2H3;4,6H,3H2,1-2H3/q;;+1;;/t9-;10-;;2*4-/m00.00/s1
InChIKeySNOUYEUMWJMRNA-YHZYILHKSA-N
MW976.72 g/mol
LogP7.40
Rot. Bonds10

About 5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate

5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate (PubChem CID 160885531) has the molecular formula C43H53BrIN4O9+ and a molecular weight of 976.72 g/mol. Its IUPAC name is 5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate.

Molecular Properties

Compound Name5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate
PubChem CID160885531
Molecular FormulaC43H53BrIN4O9+
Molecular Weight976.72 g/mol
Exact Mass975.20
IUPAC Name5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate
SMILESBrc1ccc2c(c1)C=[C+]N2.COC(=O)[C@@H](C)CI.COC(=O)[C@@H](C)CO.COC(=O)[C@@H](C)Cc1ccc2[nH]ccc2c1.COC(=O)[C@@H](N)Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C13H15NO2.C12H14N2O2.C8H5BrN.C5H9IO2.C5H10O3/c1-9(13(15)16-2)7-10-3-4-12-11(8-10)5-6-14-12;1-16-12(15)10(13)7-8-2-3-11-9(6-8)4-5-14-11;9-7-1-2-8-6(5-7)3-4-10-8;2*1-4(3-6)5(7)8-2/h3-6,8-9,14H,7H2,1-2H3;2-6,10,14H,7,13H2,1H3;1-3,5,10H;4H,3H2,1-2H3;4,6H,3H2,1-2H3/q;;+1;;/t9-;10-;;2*4-/m00.00/s1
InChIKeySNOUYEUMWJMRNA-YHZYILHKSA-N
XLogP7.40
TPSA195.06 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.72
LogP ≤ 57.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
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(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;ethyl (2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methane;sulfane
CID 161188268
5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate
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5-bromo-1H-indole;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate
CID 161924510
ethyl (2S,4S,6S)-4,6-bis(5-bromo-1H-indol-3-yl)-1-(3,5-dimethylphenyl)piperidine-2-carboxylate
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ethyl (2S,4S,6S)-4,6-bis(5-bromo-7-methyl-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate?
The IUPAC name of 5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate (CID 160885531) is 5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate.
What is the SMILES notation for 5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate?
The canonical SMILES for 5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate is Brc1ccc2c(c1)C=[C+]N2.COC(=O)[C@@H](C)CI.COC(=O)[C@@H](C)CO.COC(=O)[C@@H](C)Cc1ccc2[nH]ccc2c1.COC(=O)[C@@H](N)Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate?
The InChIKey is SNOUYEUMWJMRNA-YHZYILHKSA-N. The full InChI is InChI=1S/C13H15NO2.C12H14N2O2.C8H5BrN.C5H9IO2.C5H10O3/c1-9(13(15)16-2)7-10-3-4-12-11(8-10)5-6-14-12;1-16-12(15)10(13)7-8-2-3-11-9(6-8)4-5-14-11;9-7-1-2-8-6(5-7)3-4-10-8;2*1-4(3-6)5(7)8-2/h3-6,8-9,14H,7H2,1-2H3;2-6,10,14H,7,13H2,1H3;1-3,5,10H;4H,3H2,1-2H3;4,6H,3H2,1-2H3/q;;+1;;/t9-;10-;;2*4-/m00.00/s1.
What are the key properties of 5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate?
5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate has a molecular weight of 976.72 g/mol, XLogP of 7.40, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2-dihydroindol-2-ylium;methyl (2S)-2-amino-3-(1H-indol-5-yl)propanoate;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate is sourced from PubChem (CID 160885531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).