3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate

C21H20FNO4 — CID 54310611

IUPAC3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)C(=O)On1ccc2ccc(F)cc21
InChIInChI=1S/C21H20FNO4/c1-14(2)19(20(24)26-13-15-6-4-3-5-7-15)21(25)27-23-11-10-16-8-9-17(22)12-18(16)23/h3-12,14,19H,13H2,1-2H3/t19-/m0/s1
InChIKeySKPLVDJOBFKKEU-IBGZPJMESA-N
MW369.39 g/mol
LogP3.75
Rot. Bonds6

About 3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate

3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate (PubChem CID 54310611) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate
PubChem CID54310611
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)C(=O)On1ccc2ccc(F)cc21
InChIInChI=1S/C21H20FNO4/c1-14(2)19(20(24)26-13-15-6-4-3-5-7-15)21(25)27-23-11-10-16-8-9-17(22)12-18(16)23/h3-12,14,19H,13H2,1-2H3/t19-/m0/s1
InChIKeySKPLVDJOBFKKEU-IBGZPJMESA-N
XLogP3.75
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 130581025
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benzyl 2-(1-methylpyrazol-3-yl)propanoate
CID 173104596
benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate
CID 77456112
benzyl N-(5-fluoro-2-formylphenyl)carbamate
CID 123244128
benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate
CID 106484113
N-benzyl-2-(6-fluoroindol-1-yl)acetamide
CID 116619757

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate?
The IUPAC name of 3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate (CID 54310611) is 3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate is CC(C)[C@@H](C(=O)OCc1ccccc1)C(=O)On1ccc2ccc(F)cc21.
What is the InChIKey of 3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate?
The InChIKey is SKPLVDJOBFKKEU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20FNO4/c1-14(2)19(20(24)26-13-15-6-4-3-5-7-15)21(25)27-23-11-10-16-8-9-17(22)12-18(16)23/h3-12,14,19H,13H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate?
3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate has a molecular weight of 369.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate is sourced from PubChem (CID 54310611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).