2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde

C13H12Cl3NO — CID 82269567

IUPAC2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde
SMILESCC(C)Cn1c(Cl)c(C=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H12Cl3NO/c1-7(2)5-17-12-4-11(15)10(14)3-8(12)9(6-18)13(17)16/h3-4,6-7H,5H2,1-2H3
InChIKeySDKKPLKUONVTIA-UHFFFAOYSA-N
MW304.60 g/mol
LogP5.07
Rot. Bonds3

About 2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde

2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde (PubChem CID 82269567) has the molecular formula C13H12Cl3NO and a molecular weight of 304.60 g/mol. Its IUPAC name is 2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde
PubChem CID82269567
Molecular FormulaC13H12Cl3NO
Molecular Weight304.60 g/mol
Exact Mass303.00
IUPAC Name2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde
SMILESCC(C)Cn1c(Cl)c(C=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H12Cl3NO/c1-7(2)5-17-12-4-11(15)10(14)3-8(12)9(6-18)13(17)16/h3-4,6-7H,5H2,1-2H3
InChIKeySDKKPLKUONVTIA-UHFFFAOYSA-N
XLogP5.07
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.60
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-methylpropyl)indole-3-carbaldehyde?
The IUPAC name of 2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde (CID 82269567) is 2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde.
What is the SMILES notation for 2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde?
The canonical SMILES for 2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde is CC(C)Cn1c(Cl)c(C=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde?
The InChIKey is SDKKPLKUONVTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NO/c1-7(2)5-17-12-4-11(15)10(14)3-8(12)9(6-18)13(17)16/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde?
2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde has a molecular weight of 304.60 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde is sourced from PubChem (CID 82269567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).