3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol

C25H19F4N3O — CID 89376340

IUPAC3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol
SMILESNc1ccc2c(ccn2CC(O)(c2ccc3c(c2)C=NC3c2ccc(F)cc2)C(F)(F)F)c1
InChIInChI=1S/C25H19F4N3O/c26-19-4-1-15(2-5-19)23-21-7-3-18(11-17(21)13-31-23)24(33,25(27,28)29)14-32-10-9-16-12-20(30)6-8-22(16)32/h1-13,23,33H,14,30H2
InChIKeyDHXPUGTWESRDFT-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.33
Rot. Bonds4

About 3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol

3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol (PubChem CID 89376340) has the molecular formula C25H19F4N3O and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol.

Molecular Properties

Compound Name3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol
PubChem CID89376340
Molecular FormulaC25H19F4N3O
Molecular Weight453.44 g/mol
Exact Mass453.15
IUPAC Name3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol
SMILESNc1ccc2c(ccn2CC(O)(c2ccc3c(c2)C=NC3c2ccc(F)cc2)C(F)(F)F)c1
InChIInChI=1S/C25H19F4N3O/c26-19-4-1-15(2-5-19)23-21-7-3-18(11-17(21)13-31-23)24(33,25(27,28)29)14-32-10-9-16-12-20(30)6-8-22(16)32/h1-13,23,33H,14,30H2
InChIKeyDHXPUGTWESRDFT-UHFFFAOYSA-N
XLogP5.33
TPSA63.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk_indol_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol?
The IUPAC name of 3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol (CID 89376340) is 3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol.
What is the SMILES notation for 3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol?
The canonical SMILES for 3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol is Nc1ccc2c(ccn2CC(O)(c2ccc3c(c2)C=NC3c2ccc(F)cc2)C(F)(F)F)c1.
What is the InChIKey of 3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol?
The InChIKey is DHXPUGTWESRDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O/c26-19-4-1-15(2-5-19)23-21-7-3-18(11-17(21)13-31-23)24(33,25(27,28)29)14-32-10-9-16-12-20(30)6-8-22(16)32/h1-13,23,33H,14,30H2.
What are the key properties of 3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol?
3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol has a molecular weight of 453.44 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminoindol-1-yl)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol is sourced from PubChem (CID 89376340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).