prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H23BrN2O5S — CID 54424014

IUPACprop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1N2C(=O)C(Br)(C(O)C(=O)c3cn(C)c4ccccc34)[C@H]2SC1(C)C
InChIInChI=1S/C22H23BrN2O5S/c1-5-10-30-18(28)16-21(2,3)31-20-22(23,19(29)25(16)20)17(27)15(26)13-11-24(4)14-9-7-6-8-12(13)14/h5-9,11,16-17,20,27H,1,10H2,2-4H3/t16-,17?,20+,22?/m0/s1
InChIKeyWCUKOENCYLAKJH-KFHPXCFESA-N
MW507.41 g/mol
LogP2.65
Rot. Bonds6

About prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54424014) has the molecular formula C22H23BrN2O5S and a molecular weight of 507.41 g/mol. Its IUPAC name is prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54424014
Molecular FormulaC22H23BrN2O5S
Molecular Weight507.41 g/mol
Exact Mass506.05
IUPAC Nameprop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1N2C(=O)C(Br)(C(O)C(=O)c3cn(C)c4ccccc34)[C@H]2SC1(C)C
InChIInChI=1S/C22H23BrN2O5S/c1-5-10-30-18(28)16-21(2,3)31-20-22(23,19(29)25(16)20)17(27)15(26)13-11-24(4)14-9-7-6-8-12(13)14/h5-9,11,16-17,20,27H,1,10H2,2-4H3/t16-,17?,20+,22?/m0/s1
InChIKeyWCUKOENCYLAKJH-KFHPXCFESA-N
XLogP2.65
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54424014) is prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)[C@@H]1N2C(=O)C(Br)(C(O)C(=O)c3cn(C)c4ccccc34)[C@H]2SC1(C)C.
What is the InChIKey of prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WCUKOENCYLAKJH-KFHPXCFESA-N. The full InChI is InChI=1S/C22H23BrN2O5S/c1-5-10-30-18(28)16-21(2,3)31-20-22(23,19(29)25(16)20)17(27)15(26)13-11-24(4)14-9-7-6-8-12(13)14/h5-9,11,16-17,20,27H,1,10H2,2-4H3/t16-,17?,20+,22?/m0/s1.
What are the key properties of prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 507.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(1-methylindol-3-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54424014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).