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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Jwh-303
CID 44397333
Jwh-207
CID 44397533
1-[2,5,6-Trichloro-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-indol-3-yl]-ethanone
CID 5272619
5-Chloro-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 10709596
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde
CID 46877305
2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde
CID 46877340
5-Chloro-2-methyl-1H-indole-3-carbaldehyde
CID 3159595
6-chloro-1-methyl-1H-indole-3-carbaldehyde
CID 22139020
2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]indole-3-carbaldehyde
CID 5273003
2,6-dichloro-1H-indole-3-carbaldehyde
CID 11206654
2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde
CID 11405874
2-Chloro-1-methyl-1H-indole-3-carbaldehyde
CID 314792

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).