N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

C16H19FN2O6 — CID 68758859

IUPACN-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)c1c[nH]c2cc(F)ccc12)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H19FN2O6/c1-7(21)19-13(16(25)15(24)12(22)6-20)14(23)10-5-18-11-4-8(17)2-3-9(10)11/h2-5,12-13,15-16,18,20,22,24-25H,6H2,1H3,(H,19,21)/t12-,13+,15-,16-/m1/s1
InChIKeyPRBVPHHIHFYOGG-OCVGTWLNSA-N
MW354.33 g/mol
LogP-0.93
Rot. Bonds7

About N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (PubChem CID 68758859) has the molecular formula C16H19FN2O6 and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
PubChem CID68758859
Molecular FormulaC16H19FN2O6
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC NameN-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)c1c[nH]c2cc(F)ccc12)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H19FN2O6/c1-7(21)19-13(16(25)15(24)12(22)6-20)14(23)10-5-18-11-4-8(17)2-3-9(10)11/h2-5,12-13,15-16,18,20,22,24-25H,6H2,1H3,(H,19,21)/t12-,13+,15-,16-/m1/s1
InChIKeyPRBVPHHIHFYOGG-OCVGTWLNSA-N
XLogP-0.93
TPSA142.88 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 5-0.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The IUPAC name of N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (CID 68758859) is N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is CC(=O)N[C@@H](C(=O)c1c[nH]c2cc(F)ccc12)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The InChIKey is PRBVPHHIHFYOGG-OCVGTWLNSA-N. The full InChI is InChI=1S/C16H19FN2O6/c1-7(21)19-13(16(25)15(24)12(22)6-20)14(23)10-5-18-11-4-8(17)2-3-9(10)11/h2-5,12-13,15-16,18,20,22,24-25H,6H2,1H3,(H,19,21)/t12-,13+,15-,16-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide has a molecular weight of 354.33 g/mol, XLogP of -0.93, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-1-(6-fluoro-1H-indol-3-yl)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is sourced from PubChem (CID 68758859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).