2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde

C14H12Cl3NO5 — CID 21149142

IUPAC2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde
SMILESO=Cc1c(Cl)n(C2OC(CO)C(O)C2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H12Cl3NO5/c15-7-1-5-6(3-19)13(17)18(9(5)2-8(7)16)14-12(22)11(21)10(4-20)23-14/h1-3,10-12,14,20-22H,4H2
InChIKeyQJLFDUROSXZMQK-UHFFFAOYSA-N
MW380.61 g/mol
LogP2.03
Rot. Bonds3

About 2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde

2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde (PubChem CID 21149142) has the molecular formula C14H12Cl3NO5 and a molecular weight of 380.61 g/mol. Its IUPAC name is 2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde
PubChem CID21149142
Molecular FormulaC14H12Cl3NO5
Molecular Weight380.61 g/mol
Exact Mass378.98
IUPAC Name2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde
SMILESO=Cc1c(Cl)n(C2OC(CO)C(O)C2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H12Cl3NO5/c15-7-1-5-6(3-19)13(17)18(9(5)2-8(7)16)14-12(22)11(21)10(4-20)23-14/h1-3,10-12,14,20-22H,4H2
InChIKeyQJLFDUROSXZMQK-UHFFFAOYSA-N
XLogP2.03
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.61
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl acetate
CID 3012567
2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol
CID 58354147
N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide
CID 46877281
[(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate
CID 141114602
(2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol
CID 67990838
2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde
CID 88544557
5,6-dichloro-3-[(2R,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 91232511
5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 3001763
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 100926517
(2S,3S,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3058094
2-[5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]sulfanylacetonitrile
CID 513034

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde?
The IUPAC name of 2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde (CID 21149142) is 2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde.
What is the SMILES notation for 2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde?
The canonical SMILES for 2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde is O=Cc1c(Cl)n(C2OC(CO)C(O)C2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde?
The InChIKey is QJLFDUROSXZMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3NO5/c15-7-1-5-6(3-19)13(17)18(9(5)2-8(7)16)14-12(22)11(21)10(4-20)23-14/h1-3,10-12,14,20-22H,4H2.
What are the key properties of 2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde?
2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde has a molecular weight of 380.61 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde is sourced from PubChem (CID 21149142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).