1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one

C25H26FN3O3 — CID 165090453

IUPAC1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one
SMILESCc1cc(F)cc(Cc2cc(N3CCc4c(C(=O)CC(CO)CO)cccc43)ncn2)c1
InChIInChI=1S/C25H26FN3O3/c1-16-7-17(9-19(26)8-16)10-20-12-25(28-15-27-20)29-6-5-21-22(3-2-4-23(21)29)24(32)11-18(13-30)14-31/h2-4,7-9,12,15,18,30-31H,5-6,10-11,13-14H2,1H3
InChIKeyRFZWAXHSYXKIRP-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.38
Rot. Bonds8

About 1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one

1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one (PubChem CID 165090453) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one.

Molecular Properties

Compound Name1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one
PubChem CID165090453
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one
SMILESCc1cc(F)cc(Cc2cc(N3CCc4c(C(=O)CC(CO)CO)cccc43)ncn2)c1
InChIInChI=1S/C25H26FN3O3/c1-16-7-17(9-19(26)8-16)10-20-12-25(28-15-27-20)29-6-5-21-22(3-2-4-23(21)29)24(32)11-18(13-30)14-31/h2-4,7-9,12,15,18,30-31H,5-6,10-11,13-14H2,1H3
InChIKeyRFZWAXHSYXKIRP-UHFFFAOYSA-N
XLogP3.38
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-N-propyl-2,3-dihydroindole-4-carboxamide
CID 165083045
N-(2-hydroxyethyl)-1-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
CID 162659193
1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
CID 122653688
1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one
CID 164991560
1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one
CID 164964615
1-[2-[(3,4,5-trifluorophenyl)methyl]-4-pyridinyl]-2,3-dihydroindole-4-carboxamide
CID 145181575
N-(2-hydroxyethyl)-1-[6-(3-methylanilino)pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
CID 165004762
4-hydroxy-1-(1-pyrimidin-4-yl-2,3-dihydroindol-4-yl)butan-1-one
CID 165036462
[1-[4-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindol-4-yl]-(methylamino)methanol
CID 129214783
N-propyl-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
CID 145181565
1-[4-[(4-fluoro-3-methoxyphenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
CID 122653721
N-[(2R)-3-fluoro-2-hydroxypropyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
CID 122653587

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one?
The IUPAC name of 1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one (CID 165090453) is 1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one.
What is the SMILES notation for 1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one?
The canonical SMILES for 1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one is Cc1cc(F)cc(Cc2cc(N3CCc4c(C(=O)CC(CO)CO)cccc43)ncn2)c1.
What is the InChIKey of 1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one?
The InChIKey is RFZWAXHSYXKIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-16-7-17(9-19(26)8-16)10-20-12-25(28-15-27-20)29-6-5-21-22(3-2-4-23(21)29)24(32)11-18(13-30)14-31/h2-4,7-9,12,15,18,30-31H,5-6,10-11,13-14H2,1H3.
What are the key properties of 1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one?
1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one has a molecular weight of 435.50 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-4-hydroxy-3-(hydroxymethyl)butan-1-one is sourced from PubChem (CID 165090453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).