4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde

C19H14Cl3NO4 — CID 45117942

IUPAC4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde
SMILESCOc1cc(OC)c2c(-c3ccccc3)c(C=O)[nH]c2c1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H14Cl3NO4/c1-26-12-8-13(27-2)16(18(25)19(20,21)22)17-15(12)14(11(9-24)23-17)10-6-4-3-5-7-10/h3-9,23H,1-2H3
InChIKeyAFLLJYBWGCOZPV-UHFFFAOYSA-N
MW426.68 g/mol
LogP5.22
Rot. Bonds5

About 4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde

4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde (PubChem CID 45117942) has the molecular formula C19H14Cl3NO4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Name4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde
PubChem CID45117942
Molecular FormulaC19H14Cl3NO4
Molecular Weight426.68 g/mol
Exact Mass425.00
IUPAC Name4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde
SMILESCOc1cc(OC)c2c(-c3ccccc3)c(C=O)[nH]c2c1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H14Cl3NO4/c1-26-12-8-13(27-2)16(18(25)19(20,21)22)17-15(12)14(11(9-24)23-17)10-6-4-3-5-7-10/h3-9,23H,1-2H3
InChIKeyAFLLJYBWGCOZPV-UHFFFAOYSA-N
XLogP5.22
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethoxy-3-phenyl-1H-indole-2,7-dicarbaldehyde
CID 86172079
1-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)ethanone
CID 11822552
N-(3-chlorophenyl)-1-(4,6-dimethoxy-2,3-diphenyl-1H-indol-7-yl)methanimine
CID 132990983
methanol;3-phenyl-1H-indole-2-carbaldehyde
CID 143036487
5,6-dimethoxy-3-phenyl-1H-indole-2-carboxamide
CID 11522202
4-hydroxy-8-methoxy-3-phenyl-1H-quinolin-2-one
CID 54683181
1,3,5,6-tetramethoxy-4-phenylxanthen-9-one
CID 73351016
2,2,2-trifluoro-1-[5-methoxy-6-phenyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 130400078
(2-hydroxy-5-methoxy-3,4-diphenylphenyl)-phenylmethanone
CID 10948907
methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate
CID 122401334
3-methoxy-5-phenylpyridine-2-carbaldehyde
CID 131304226
4-methoxy-1-phenylnaphthalene-2-carboxylic acid
CID 12870686

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde?
The IUPAC name of 4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde (CID 45117942) is 4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde.
What is the SMILES notation for 4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde?
The canonical SMILES for 4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde is COc1cc(OC)c2c(-c3ccccc3)c(C=O)[nH]c2c1C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde?
The InChIKey is AFLLJYBWGCOZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3NO4/c1-26-12-8-13(27-2)16(18(25)19(20,21)22)17-15(12)14(11(9-24)23-17)10-6-4-3-5-7-10/h3-9,23H,1-2H3.
What are the key properties of 4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde?
4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde has a molecular weight of 426.68 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-3-phenyl-7-(2,2,2-trichloroacetyl)-1H-indole-2-carbaldehyde is sourced from PubChem (CID 45117942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).