methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate

C12H13NO4 — CID 95562403

IUPACmethyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)c2ccccc2N1C(C)=O
InChIInChI=1S/C12H13NO4/c1-7(14)13-9-6-4-3-5-8(9)11(15)10(13)12(16)17-2/h3-6,10-11,15H,1-2H3/t10-,11+/m1/s1
InChIKeyOOENGUGQQCZQKH-MNOVXSKESA-N
MW235.24 g/mol
LogP0.63
Rot. Bonds1

About methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate

methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate (PubChem CID 95562403) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate
PubChem CID95562403
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)c2ccccc2N1C(C)=O
InChIInChI=1S/C12H13NO4/c1-7(14)13-9-6-4-3-5-8(9)11(15)10(13)12(16)17-2/h3-6,10-11,15H,1-2H3/t10-,11+/m1/s1
InChIKeyOOENGUGQQCZQKH-MNOVXSKESA-N
XLogP0.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate
CID 11652283
1-(6-hydroxy-6H-phenanthridin-5-yl)ethanone
CID 14452374
(2S)-2-[(2R,3R)-1-acetyl-3-hydroxy-2,3-dihydroindol-2-yl]propanal
CID 10537578
1-(2-cyclopropyl-4-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 139325866
1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone
CID 101425318
ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 10781881
methyl 1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 582671
(2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid
CID 101015135
1-acetyl-2-methyl-3,4-dihydro-2H-quinoline-4-carbaldehyde
CID 102567879
1-(2-methyl-2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl)ethanone
CID 15181609
1-[(1aS,2S,7bS)-2-methyl-2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl]ethanone
CID 124630057
1-[(1S)-1-methoxy-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]ethanone
CID 154720240

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate (CID 95562403) is methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate is COC(=O)[C@H]1[C@@H](O)c2ccccc2N1C(C)=O.
What is the InChIKey of methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate?
The InChIKey is OOENGUGQQCZQKH-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(14)13-9-6-4-3-5-8(9)11(15)10(13)12(16)17-2/h3-6,10-11,15H,1-2H3/t10-,11+/m1/s1.
What are the key properties of methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate?
methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 95562403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).