2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde

C14H12Cl3NO4 — CID 46877305

IUPAC2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde
SMILESC[C@H]1OC(n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H12Cl3NO4/c1-5-11(20)12(21)14(22-5)18-10-3-9(16)8(15)2-6(10)7(4-19)13(18)17/h2-5,11-12,14,20-21H,1H3/t5-,11-,12-,14?/m1/s1
InChIKeyJYOGKBXESSHWFA-OAIQWQAGSA-N
MW364.61 g/mol
LogP3.05
Rot. Bonds2

About 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde

2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde (PubChem CID 46877305) has the molecular formula C14H12Cl3NO4 and a molecular weight of 364.61 g/mol. Its IUPAC name is 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde
PubChem CID46877305
Molecular FormulaC14H12Cl3NO4
Molecular Weight364.61 g/mol
Exact Mass362.98
IUPAC Name2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde
SMILESC[C@H]1OC(n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H12Cl3NO4/c1-5-11(20)12(21)14(22-5)18-10-3-9(16)8(15)2-6(10)7(4-19)13(18)17/h2-5,11-12,14,20-21H,1H3/t5-,11-,12-,14?/m1/s1
InChIKeyJYOGKBXESSHWFA-OAIQWQAGSA-N
XLogP3.05
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.61
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde?
The IUPAC name of 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde (CID 46877305) is 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde.
What is the SMILES notation for 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde?
The canonical SMILES for 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde is C[C@H]1OC(n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde?
The InChIKey is JYOGKBXESSHWFA-OAIQWQAGSA-N. The full InChI is InChI=1S/C14H12Cl3NO4/c1-5-11(20)12(21)14(22-5)18-10-3-9(16)8(15)2-6(10)7(4-19)13(18)17/h2-5,11-12,14,20-21H,1H3/t5-,11-,12-,14?/m1/s1.
What are the key properties of 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde?
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde has a molecular weight of 364.61 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde is sourced from PubChem (CID 46877305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).