N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide

C24H19F4N3O3 — CID 155143344

IUPACN-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide
SMILESCC1(C)CN(c2ncc(NC(=O)c3cc(F)c(O)c(C=O)c3)cc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C24H19F4N3O3/c1-23(2)12-31(19-6-4-3-5-16(19)23)21-17(24(26,27)28)9-15(10-29-21)30-22(34)13-7-14(11-32)20(33)18(25)8-13/h3-11,33H,12H2,1-2H3,(H,30,34)
InChIKeyXILBNELQLIWPKR-UHFFFAOYSA-N
MW473.43 g/mol
LogP5.44
Rot. Bonds4

About N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide

N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide (PubChem CID 155143344) has the molecular formula C24H19F4N3O3 and a molecular weight of 473.43 g/mol. Its IUPAC name is N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide
PubChem CID155143344
Molecular FormulaC24H19F4N3O3
Molecular Weight473.43 g/mol
Exact Mass473.14
IUPAC NameN-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide
SMILESCC1(C)CN(c2ncc(NC(=O)c3cc(F)c(O)c(C=O)c3)cc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C24H19F4N3O3/c1-23(2)12-31(19-6-4-3-5-16(19)23)21-17(24(26,27)28)9-15(10-29-21)30-22(34)13-7-14(11-32)20(33)18(25)8-13/h3-11,33H,12H2,1-2H3,(H,30,34)
InChIKeyXILBNELQLIWPKR-UHFFFAOYSA-N
XLogP5.44
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide?
The IUPAC name of N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide (CID 155143344) is N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide.
What is the SMILES notation for N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide?
The canonical SMILES for N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide is CC1(C)CN(c2ncc(NC(=O)c3cc(F)c(O)c(C=O)c3)cc2C(F)(F)F)c2ccccc21.
What is the InChIKey of N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide?
The InChIKey is XILBNELQLIWPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O3/c1-23(2)12-31(19-6-4-3-5-16(19)23)21-17(24(26,27)28)9-15(10-29-21)30-22(34)13-7-14(11-32)20(33)18(25)8-13/h3-11,33H,12H2,1-2H3,(H,30,34).
What are the key properties of N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide?
N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide has a molecular weight of 473.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide is sourced from PubChem (CID 155143344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).