1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone

C15H14Cl3NO5 — CID 46877299

IUPAC1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone
SMILESCC(=O)c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C15H14Cl3NO5/c1-5(21)11-6-2-7(16)8(17)3-9(6)19(14(11)18)15-13(23)12(22)10(4-20)24-15/h2-3,10,12-13,15,20,22-23H,4H2,1H3/t10-,12-,13-,15?/m1/s1
InChIKeyDLTDTXGOENZZDK-WTGDJLFUSA-N
MW394.64 g/mol
LogP2.42
Rot. Bonds3

About 1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone

1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone (PubChem CID 46877299) has the molecular formula C15H14Cl3NO5 and a molecular weight of 394.64 g/mol. Its IUPAC name is 1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone
PubChem CID46877299
Molecular FormulaC15H14Cl3NO5
Molecular Weight394.64 g/mol
Exact Mass392.99
IUPAC Name1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone
SMILESCC(=O)c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C15H14Cl3NO5/c1-5(21)11-6-2-7(16)8(17)3-9(6)19(14(11)18)15-13(23)12(22)10(4-20)24-15/h2-3,10,12-13,15,20,22-23H,4H2,1H3/t10-,12-,13-,15?/m1/s1
InChIKeyDLTDTXGOENZZDK-WTGDJLFUSA-N
XLogP2.42
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone?
The IUPAC name of 1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone (CID 46877299) is 1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone?
The canonical SMILES for 1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone is CC(=O)c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone?
The InChIKey is DLTDTXGOENZZDK-WTGDJLFUSA-N. The full InChI is InChI=1S/C15H14Cl3NO5/c1-5(21)11-6-2-7(16)8(17)3-9(6)19(14(11)18)15-13(23)12(22)10(4-20)24-15/h2-3,10,12-13,15,20,22-23H,4H2,1H3/t10-,12-,13-,15?/m1/s1.
What are the key properties of 1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone?
1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone has a molecular weight of 394.64 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone is sourced from PubChem (CID 46877299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).