5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate

C42H54BrIN4O8 — CID 157499863

IUPAC5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate
SMILESBrc1ccc2[nH]ccc2c1.COC(=O)[C@@H](C)CI.COC(=O)[C@@H](C)CO.COC(=O)[C@@H](C)Cc1ccc2[nH]ccc2c1.CO[C@@H](N)Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C13H15NO2.C11H14N2O.C8H6BrN.C5H9IO2.C5H10O3/c1-9(13(15)16-2)7-10-3-4-12-11(8-10)5-6-14-12;1-14-11(12)7-8-2-3-10-9(6-8)4-5-13-10;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;2-6,11,13H,7,12H2,1H3;1-5,10H;4H,3H2,1-2H3;4,6H,3H2,1-2H3/t9-;11-;;2*4-/m01.00/s1
InChIKeyBYGXBZMVJVBDFH-WMONRYIVSA-N
MW949.72 g/mol
LogP8.11
Rot. Bonds10

About 5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate

5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate (PubChem CID 157499863) has the molecular formula C42H54BrIN4O8 and a molecular weight of 949.72 g/mol. Its IUPAC name is 5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;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-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate
PubChem CID157499863
Molecular FormulaC42H54BrIN4O8
Molecular Weight949.72 g/mol
Exact Mass948.22
IUPAC Name5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate
SMILESBrc1ccc2[nH]ccc2c1.COC(=O)[C@@H](C)CI.COC(=O)[C@@H](C)CO.COC(=O)[C@@H](C)Cc1ccc2[nH]ccc2c1.CO[C@@H](N)Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C13H15NO2.C11H14N2O.C8H6BrN.C5H9IO2.C5H10O3/c1-9(13(15)16-2)7-10-3-4-12-11(8-10)5-6-14-12;1-14-11(12)7-8-2-3-10-9(6-8)4-5-13-10;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;2-6,11,13H,7,12H2,1H3;1-5,10H;4H,3H2,1-2H3;4,6H,3H2,1-2H3/t9-;11-;;2*4-/m01.00/s1
InChIKeyBYGXBZMVJVBDFH-WMONRYIVSA-N
XLogP8.11
TPSA181.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.72
LogP ≤ 58.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;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-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate (CID 157499863) is 5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;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-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;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-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate is Brc1ccc2[nH]ccc2c1.COC(=O)[C@@H](C)CI.COC(=O)[C@@H](C)CO.COC(=O)[C@@H](C)Cc1ccc2[nH]ccc2c1.CO[C@@H](N)Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate?
The InChIKey is BYGXBZMVJVBDFH-WMONRYIVSA-N. The full InChI is InChI=1S/C13H15NO2.C11H14N2O.C8H6BrN.C5H9IO2.C5H10O3/c1-9(13(15)16-2)7-10-3-4-12-11(8-10)5-6-14-12;1-14-11(12)7-8-2-3-10-9(6-8)4-5-13-10;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;2-6,11,13H,7,12H2,1H3;1-5,10H;4H,3H2,1-2H3;4,6H,3H2,1-2H3/t9-;11-;;2*4-/m01.00/s1.
What are the key properties of 5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;methyl (2S)-3-hydroxy-2-methylpropanoate;methyl (2S)-3-(1H-indol-5-yl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate?
5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;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 949.72 g/mol, XLogP of 8.11, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indole;(1R)-2-(1H-indol-5-yl)-1-methoxyethanamine;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 157499863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).