4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid

C34H28F3N3O4 — CID 171073620

IUPAC4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)Oc2cc(-c4ccc5[nH]ccc5c4)ccc2N3CCN2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C34H28F3N3O4/c35-34(36,37)27-18-22(1-5-26(27)33(41)42)24-4-8-30-32(20-24)44-31-19-23(21-2-6-28-25(17-21)9-10-38-28)3-7-29(31)40(30)12-11-39-13-15-43-16-14-39/h1-10,17-20,38H,11-16H2,(H,41,42)
InChIKeyXYGHZWSPHYNFEI-UHFFFAOYSA-N
MW599.61 g/mol
LogP7.79
Rot. Bonds6

About 4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid

4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 171073620) has the molecular formula C34H28F3N3O4 and a molecular weight of 599.61 g/mol. Its IUPAC name is 4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID171073620
Molecular FormulaC34H28F3N3O4
Molecular Weight599.61 g/mol
Exact Mass599.20
IUPAC Name4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)Oc2cc(-c4ccc5[nH]ccc5c4)ccc2N3CCN2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C34H28F3N3O4/c35-34(36,37)27-18-22(1-5-26(27)33(41)42)24-4-8-30-32(20-24)44-31-19-23(21-2-6-28-25(17-21)9-10-38-28)3-7-29(31)40(30)12-11-39-13-15-43-16-14-39/h1-10,17-20,38H,11-16H2,(H,41,42)
InChIKeyXYGHZWSPHYNFEI-UHFFFAOYSA-N
XLogP7.79
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}

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Related Compounds

4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid
CID 171073816
3-bromo-7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazine
CID 171073514
2,8-bis(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazine
CID 171073548
4-[8-[4-hydroxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)phenol
CID 174288599
3,7-bis(1H-indol-5-yl)-10-methylphenoxazine
CID 171073742
2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate
CID 177251588
N-(2-morpholin-4-ylethyl)-1H-indol-5-amine
CID 82539146
3,7-bis(1H-indazol-5-yl)-10-(3-morpholin-4-ylpropyl)pyrido[3,2-b][1,4]benzoxazine
CID 171073415
4-[3-[(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 58642175
4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine
CID 171073806
2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid
CID 122688624
acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11627579

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid (CID 171073620) is 4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)Oc2cc(-c4ccc5[nH]ccc5c4)ccc2N3CCN2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is XYGHZWSPHYNFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N3O4/c35-34(36,37)27-18-22(1-5-26(27)33(41)42)24-4-8-30-32(20-24)44-31-19-23(21-2-6-28-25(17-21)9-10-38-28)3-7-29(31)40(30)12-11-39-13-15-43-16-14-39/h1-10,17-20,38H,11-16H2,(H,41,42).
What are the key properties of 4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid?
4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 599.61 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171073620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).