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

C15H14Cl3NO5 — CID 11596358

IUPAC1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone
SMILESCC(=O)n1c(Cl)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H14Cl3NO5/c1-5(21)19-9-3-8(17)7(16)2-6(9)11(15(19)18)14-13(23)12(22)10(4-20)24-14/h2-3,10,12-14,20,22-23H,4H2,1H3/t10-,12-,13-,14+/m1/s1
InChIKeyMXPRLFBAGNFFGC-ZRJCITRHSA-N
MW394.64 g/mol
LogP2.42
Rot. Bonds2

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

1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone (PubChem CID 11596358) has the molecular formula C15H14Cl3NO5 and a molecular weight of 394.64 g/mol. Its IUPAC name is 1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone
PubChem CID11596358
Molecular FormulaC15H14Cl3NO5
Molecular Weight394.64 g/mol
Exact Mass392.99
IUPAC Name1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone
SMILESCC(=O)n1c(Cl)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H14Cl3NO5/c1-5(21)19-9-3-8(17)7(16)2-6(9)11(15(19)18)14-13(23)12(22)10(4-20)24-14/h2-3,10,12-14,20,22-23H,4H2,1H3/t10-,12-,13-,14+/m1/s1
InChIKeyMXPRLFBAGNFFGC-ZRJCITRHSA-N
XLogP2.42
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
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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Related Compounds

methyl 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate
CID 46877331
methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indole-3-carboximidate
CID 3012575
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methyl-indol-1-yl)tetrahydrofuran-3,4-diol
CID 3012580
5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxy-indole-3-carbonitrile
CID 5273897
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)tetrahydrofuran-3,4-diol
CID 11501237
5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxy-indole-3-carbonitrile
CID 11675158
2-Hydroxymethyl-5-(2,6,7-trichloro-quinolin-4-yl)-tetrahydro-furan-3,4-diol
CID 511719
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methyl-indol-3-yl)tetrahydrofuran-3,4-diol
CID 11537905
(2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol
CID 46877336
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol
CID 10937400
4-(r-d-Ribofuranosyl)-2,6,7-trichloroquinoline
CID 11111288
5,6-dichloro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile
CID 44397016

Frequently Asked Questions

What is the IUPAC name of 1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone?
The IUPAC name of 1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone (CID 11596358) is 1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone?
The canonical SMILES for 1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone is CC(=O)n1c(Cl)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone?
The InChIKey is MXPRLFBAGNFFGC-ZRJCITRHSA-N. The full InChI is InChI=1S/C15H14Cl3NO5/c1-5(21)19-9-3-8(17)7(16)2-6(9)11(15(19)18)14-13(23)12(22)10(4-20)24-14/h2-3,10,12-14,20,22-23H,4H2,1H3/t10-,12-,13-,14+/m1/s1.
What are the key properties of 1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone?
1-[2,5,6-trichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone has a molecular weight of 394.64 g/mol, XLogP of 2.42, 2 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-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-1-yl]ethanone is sourced from PubChem (CID 11596358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).