3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde

C24H24F3N3O — CID 174960011

IUPAC3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde
SMILESCC1(C)Cc2c(c(Nc3ccccc3)c(-c3ccncc3)n2CC(F)(F)F)C(C=O)C1
InChIInChI=1S/C24H24F3N3O/c1-23(2)12-17(14-31)20-19(13-23)30(15-24(25,26)27)22(16-8-10-28-11-9-16)21(20)29-18-6-4-3-5-7-18/h3-11,14,17,29H,12-13,15H2,1-2H3
InChIKeyRMTKXXVXULZGCT-UHFFFAOYSA-N
MW427.47 g/mol
LogP6.11
Rot. Bonds5

About 3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde

3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde (PubChem CID 174960011) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is 3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde.

Molecular Properties

Compound Name3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde
PubChem CID174960011
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde
SMILESCC1(C)Cc2c(c(Nc3ccccc3)c(-c3ccncc3)n2CC(F)(F)F)C(C=O)C1
InChIInChI=1S/C24H24F3N3O/c1-23(2)12-17(14-31)20-19(13-23)30(15-24(25,26)27)22(16-8-10-28-11-9-16)21(20)29-18-6-4-3-5-7-18/h3-11,14,17,29H,12-13,15H2,1-2H3
InChIKeyRMTKXXVXULZGCT-UHFFFAOYSA-N
XLogP6.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde?
The IUPAC name of 3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde (CID 174960011) is 3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde.
What is the SMILES notation for 3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde?
The canonical SMILES for 3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde is CC1(C)Cc2c(c(Nc3ccccc3)c(-c3ccncc3)n2CC(F)(F)F)C(C=O)C1.
What is the InChIKey of 3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde?
The InChIKey is RMTKXXVXULZGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-23(2)12-17(14-31)20-19(13-23)30(15-24(25,26)27)22(16-8-10-28-11-9-16)21(20)29-18-6-4-3-5-7-18/h3-11,14,17,29H,12-13,15H2,1-2H3.
What are the key properties of 3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde?
3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde has a molecular weight of 427.47 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-6,6-dimethyl-2-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indole-4-carbaldehyde is sourced from PubChem (CID 174960011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).