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

C15H14Cl3NO4 — CID 5272619

IUPAC1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone
SMILESCC(=O)c1c(Cl)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C15H14Cl3NO4/c1-6(21)14-7-2-8(16)9(17)3-10(7)19(15(14)18)13-4-11(22)12(5-20)23-13/h2-3,11-13,20,22H,4-5H2,1H3/t11-,12+,13+/m0/s1
InChIKeyPTFUJTPAMNZPDV-YNEHKIRRSA-N
MW378.64 g/mol
LogP3.44
Rot. Bonds3

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

1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone (PubChem CID 5272619) has the molecular formula C15H14Cl3NO4 and a molecular weight of 378.64 g/mol. Its IUPAC name is 1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone
PubChem CID5272619
Molecular FormulaC15H14Cl3NO4
Molecular Weight378.64 g/mol
Exact Mass377.00
IUPAC Name1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone
SMILESCC(=O)c1c(Cl)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C15H14Cl3NO4/c1-6(21)14-7-2-8(16)9(17)3-10(7)19(15(14)18)13-4-11(22)12(5-20)23-13/h2-3,11-13,20,22H,4-5H2,1H3/t11-,12+,13+/m0/s1
InChIKeyPTFUJTPAMNZPDV-YNEHKIRRSA-N
XLogP3.44
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.64
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone?
The IUPAC name of 1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone (CID 5272619) is 1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone?
The canonical SMILES for 1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone is CC(=O)c1c(Cl)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone?
The InChIKey is PTFUJTPAMNZPDV-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H14Cl3NO4/c1-6(21)14-7-2-8(16)9(17)3-10(7)19(15(14)18)13-4-11(22)12(5-20)23-13/h2-3,11-13,20,22H,4-5H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of 1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone?
1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone has a molecular weight of 378.64 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone is sourced from PubChem (CID 5272619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).