4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde

C18H13Cl2F3N2O — CID 146493665

IUPAC4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde
SMILESCc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ncc(C=O)c1Cl)n2C
InChIInChI=1S/C18H13Cl2F3N2O/c1-9-3-11(18(21,22)23)4-15-13(9)5-12(25(15)2)6-14-16(19)10(8-26)7-24-17(14)20/h3-5,7-8H,6H2,1-2H3
InChIKeyMAIVWCNTMDHQSK-UHFFFAOYSA-N
MW401.22 g/mol
LogP5.61
Rot. Bonds3

About 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde

4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde (PubChem CID 146493665) has the molecular formula C18H13Cl2F3N2O and a molecular weight of 401.22 g/mol. Its IUPAC name is 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde
PubChem CID146493665
Molecular FormulaC18H13Cl2F3N2O
Molecular Weight401.22 g/mol
Exact Mass400.04
IUPAC Name4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde
SMILESCc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ncc(C=O)c1Cl)n2C
InChIInChI=1S/C18H13Cl2F3N2O/c1-9-3-11(18(21,22)23)4-15-13(9)5-12(25(15)2)6-14-16(19)10(8-26)7-24-17(14)20/h3-5,7-8H,6H2,1-2H3
InChIKeyMAIVWCNTMDHQSK-UHFFFAOYSA-N
XLogP5.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.22
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde?
The IUPAC name of 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde (CID 146493665) is 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde?
The canonical SMILES for 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde is Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ncc(C=O)c1Cl)n2C.
What is the InChIKey of 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde?
The InChIKey is MAIVWCNTMDHQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O/c1-9-3-11(18(21,22)23)4-15-13(9)5-12(25(15)2)6-14-16(19)10(8-26)7-24-17(14)20/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde?
4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde has a molecular weight of 401.22 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 146493665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).