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

C15H14Cl3NO5 — CID 46877258

IUPAC2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde
SMILESO=CCc1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C15H14Cl3NO5/c16-8-3-7-6(1-2-20)14(18)19(10(7)4-9(8)17)15-13(23)12(22)11(5-21)24-15/h2-4,11-13,15,21-23H,1,5H2/t11-,12-,13-,15?/m1/s1
InChIKeySKPLAHKNGWAXBG-OSBVZDBCSA-N
MW394.64 g/mol
LogP1.95
Rot. Bonds4

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

2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde (PubChem CID 46877258) has the molecular formula C15H14Cl3NO5 and a molecular weight of 394.64 g/mol. Its IUPAC name is 2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde
PubChem CID46877258
Molecular FormulaC15H14Cl3NO5
Molecular Weight394.64 g/mol
Exact Mass392.99
IUPAC Name2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde
SMILESO=CCc1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C15H14Cl3NO5/c16-8-3-7-6(1-2-20)14(18)19(10(7)4-9(8)17)15-13(23)12(22)11(5-21)24-15/h2-4,11-13,15,21-23H,1,5H2/t11-,12-,13-,15?/m1/s1
InChIKeySKPLAHKNGWAXBG-OSBVZDBCSA-N
XLogP1.95
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde?
The IUPAC name of 2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde (CID 46877258) is 2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde?
The canonical SMILES for 2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde is O=CCc1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde?
The InChIKey is SKPLAHKNGWAXBG-OSBVZDBCSA-N. The full InChI is InChI=1S/C15H14Cl3NO5/c16-8-3-7-6(1-2-20)14(18)19(10(7)4-9(8)17)15-13(23)12(22)11(5-21)24-15/h2-4,11-13,15,21-23H,1,5H2/t11-,12-,13-,15?/m1/s1.
What are the key properties of 2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde?
2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde has a molecular weight of 394.64 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde is sourced from PubChem (CID 46877258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).