2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid

C22H15F3N2O5 — CID 155674381

IUPAC2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid
SMILESO=C(O)N1c2c(cccc2Oc2ccc(C(F)(F)F)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15F3N2O5/c23-22(24,25)15-6-10-17(11-7-15)32-19-3-1-2-14-12-18(26(20(14)19)21(28)29)13-4-8-16(9-5-13)27(30)31/h1-11,18H,12H2,(H,28,29)
InChIKeyYVLKIHKSUGTGNN-UHFFFAOYSA-N
MW444.37 g/mol
LogP6.19
Rot. Bonds4

About 2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid

2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid (PubChem CID 155674381) has the molecular formula C22H15F3N2O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid
PubChem CID155674381
Molecular FormulaC22H15F3N2O5
Molecular Weight444.37 g/mol
Exact Mass444.09
IUPAC Name2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid
SMILESO=C(O)N1c2c(cccc2Oc2ccc(C(F)(F)F)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15F3N2O5/c23-22(24,25)15-6-10-17(11-7-15)32-19-3-1-2-14-12-18(26(20(14)19)21(28)29)13-4-8-16(9-5-13)27(30)31/h1-11,18H,12H2,(H,28,29)
InChIKeyYVLKIHKSUGTGNN-UHFFFAOYSA-N
XLogP6.19
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
CID 89119970
1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid
CID 175090095
2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 97318167
2-(4-nitrophenoxy)benzoic acid
CID 139059188
2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone
CID 10135772
1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene
CID 139816676
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
CID 71333814
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanone
CID 60678624
3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 170872668
(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 176905756
3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 90920597

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid?
The IUPAC name of 2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid (CID 155674381) is 2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid.
What is the SMILES notation for 2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid?
The canonical SMILES for 2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid is O=C(O)N1c2c(cccc2Oc2ccc(C(F)(F)F)cc2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid?
The InChIKey is YVLKIHKSUGTGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O5/c23-22(24,25)15-6-10-17(11-7-15)32-19-3-1-2-14-12-18(26(20(14)19)21(28)29)13-4-8-16(9-5-13)27(30)31/h1-11,18H,12H2,(H,28,29).
What are the key properties of 2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid?
2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid has a molecular weight of 444.37 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid is sourced from PubChem (CID 155674381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).