7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde

C17H12F4N2O3 — CID 163242259

IUPAC7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde
SMILESCC1(C)C(=O)N(c2cncc(OC(F)(F)F)c2)c2c(F)cc(C=O)cc21
InChIInChI=1S/C17H12F4N2O3/c1-16(2)12-3-9(8-24)4-13(18)14(12)23(15(16)25)10-5-11(7-22-6-10)26-17(19,20)21/h3-8H,1-2H3
InChIKeyNTZHJKSBOBJYHZ-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.89
Rot. Bonds3

About 7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde

7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde (PubChem CID 163242259) has the molecular formula C17H12F4N2O3 and a molecular weight of 368.29 g/mol. Its IUPAC name is 7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde
PubChem CID163242259
Molecular FormulaC17H12F4N2O3
Molecular Weight368.29 g/mol
Exact Mass368.08
IUPAC Name7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde
SMILESCC1(C)C(=O)N(c2cncc(OC(F)(F)F)c2)c2c(F)cc(C=O)cc21
InChIInChI=1S/C17H12F4N2O3/c1-16(2)12-3-9(8-24)4-13(18)14(12)23(15(16)25)10-5-11(7-22-6-10)26-17(19,20)21/h3-8H,1-2H3
InChIKeyNTZHJKSBOBJYHZ-UHFFFAOYSA-N
XLogP3.89
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde
CID 86728329
3-fluoro-5-(trifluoromethoxy)pyridine
CID 91532712
methane;4-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]benzaldehyde
CID 143849528
formyl chloride;3-(trifluoromethoxy)benzaldehyde
CID 174520799
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091
4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde
CID 172605319
3,5-difluoro-4-[4-(trifluoromethoxy)phenoxy]pyridine
CID 90008186
3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 122475705
4-fluoro-6-formyl-1-methyl-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
CID 135345831
1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde
CID 62727818
3-phenyl-5-(trifluoromethoxy)benzaldehyde
CID 122475037
2-fluoro-4-[4-(trifluoromethoxy)phenoxy]benzaldehyde
CID 58007717

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde?
The IUPAC name of 7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde (CID 163242259) is 7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde.
What is the SMILES notation for 7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde?
The canonical SMILES for 7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde is CC1(C)C(=O)N(c2cncc(OC(F)(F)F)c2)c2c(F)cc(C=O)cc21.
What is the InChIKey of 7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde?
The InChIKey is NTZHJKSBOBJYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O3/c1-16(2)12-3-9(8-24)4-13(18)14(12)23(15(16)25)10-5-11(7-22-6-10)26-17(19,20)21/h3-8H,1-2H3.
What are the key properties of 7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde?
7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde has a molecular weight of 368.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,3-dimethyl-2-oxo-1-[5-(trifluoromethoxy)-3-pyridinyl]indole-5-carbaldehyde is sourced from PubChem (CID 163242259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).