2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde

C18H12Cl2F3NO3 — CID 146493672

IUPAC2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde
SMILESCc1cc(OC(F)(F)F)cc2c1N(C(=O)c1c(Cl)ccc(C=O)c1Cl)CC2
InChIInChI=1S/C18H12Cl2F3NO3/c1-9-6-12(27-18(21,22)23)7-10-4-5-24(16(9)10)17(26)14-13(19)3-2-11(8-25)15(14)20/h2-3,6-8H,4-5H2,1H3
InChIKeyMYIUPYCBYNZZJP-UHFFFAOYSA-N
MW418.20 g/mol
LogP5.22
Rot. Bonds3

About 2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde

2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde (PubChem CID 146493672) has the molecular formula C18H12Cl2F3NO3 and a molecular weight of 418.20 g/mol. Its IUPAC name is 2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde.

Molecular Properties

Compound Name2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde
PubChem CID146493672
Molecular FormulaC18H12Cl2F3NO3
Molecular Weight418.20 g/mol
Exact Mass417.01
IUPAC Name2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde
SMILESCc1cc(OC(F)(F)F)cc2c1N(C(=O)c1c(Cl)ccc(C=O)c1Cl)CC2
InChIInChI=1S/C18H12Cl2F3NO3/c1-9-6-12(27-18(21,22)23)7-10-4-5-24(16(9)10)17(26)14-13(19)3-2-11(8-25)15(14)20/h2-3,6-8H,4-5H2,1H3
InChIKeyMYIUPYCBYNZZJP-UHFFFAOYSA-N
XLogP5.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.20
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde?
The IUPAC name of 2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde (CID 146493672) is 2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde.
What is the SMILES notation for 2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde?
The canonical SMILES for 2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde is Cc1cc(OC(F)(F)F)cc2c1N(C(=O)c1c(Cl)ccc(C=O)c1Cl)CC2.
What is the InChIKey of 2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde?
The InChIKey is MYIUPYCBYNZZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO3/c1-9-6-12(27-18(21,22)23)7-10-4-5-24(16(9)10)17(26)14-13(19)3-2-11(8-25)15(14)20/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde?
2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde has a molecular weight of 418.20 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[7-methyl-5-(trifluoromethoxy)-2,3-dihydroindole-1-carbonyl]benzaldehyde is sourced from PubChem (CID 146493672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).