2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one

C33H28FN3O3 — CID 146381072

IUPAC2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(N4CCOCC4)cc3)ccc2CN1[C@@H](c1cc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C33H28FN3O3/c34-25-9-12-31(38)28(19-25)32(30-18-23-3-1-2-4-29(23)35-30)37-20-24-6-5-22(17-27(24)33(37)39)21-7-10-26(11-8-21)36-13-15-40-16-14-36/h1-12,17-19,32,35,38H,13-16,20H2/t32-/m1/s1
InChIKeyBYVXUCRNDIDPMH-JGCGQSQUSA-N
MW533.60 g/mol
LogP6.26
Rot. Bonds5

About 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one

2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one (PubChem CID 146381072) has the molecular formula C33H28FN3O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one
PubChem CID146381072
Molecular FormulaC33H28FN3O3
Molecular Weight533.60 g/mol
Exact Mass533.21
IUPAC Name2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(N4CCOCC4)cc3)ccc2CN1[C@@H](c1cc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C33H28FN3O3/c34-25-9-12-31(38)28(19-25)32(30-18-23-3-1-2-4-29(23)35-30)37-20-24-6-5-22(17-27(24)33(37)39)21-7-10-26(11-8-21)36-13-15-40-16-14-36/h1-12,17-19,32,35,38H,13-16,20H2/t32-/m1/s1
InChIKeyBYVXUCRNDIDPMH-JGCGQSQUSA-N
XLogP6.26
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one?
The IUPAC name of 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one (CID 146381072) is 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one is O=C1c2cc(-c3ccc(N4CCOCC4)cc3)ccc2CN1[C@@H](c1cc2ccccc2[nH]1)c1cc(F)ccc1O.
What is the InChIKey of 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one?
The InChIKey is BYVXUCRNDIDPMH-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H28FN3O3/c34-25-9-12-31(38)28(19-25)32(30-18-23-3-1-2-4-29(23)35-30)37-20-24-6-5-22(17-27(24)33(37)39)21-7-10-26(11-8-21)36-13-15-40-16-14-36/h1-12,17-19,32,35,38H,13-16,20H2/t32-/m1/s1.
What are the key properties of 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one?
2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one has a molecular weight of 533.60 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-morpholin-4-ylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 146381072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).