(3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one

C31H33FN2O3 — CID 162063091

IUPAC(3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one
SMILESCC(C)c1c(C(=O)CCc2cncc(F)c2)c2ccc(C(=O)C[C@@H](C)CO)cc2n1Cc1ccccc1
InChIInChI=1S/C31H33FN2O3/c1-20(2)31-30(28(36)12-9-23-14-25(32)17-33-16-23)26-11-10-24(29(37)13-21(3)19-35)15-27(26)34(31)18-22-7-5-4-6-8-22/h4-8,10-11,14-17,20-21,35H,9,12-13,18-19H2,1-3H3/t21-/m1/s1
InChIKeyZACFCAGTHCHVIB-OAQYLSRUSA-N
MW500.61 g/mol
LogP6.36
Rot. Bonds11

About (3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one

(3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one (PubChem CID 162063091) has the molecular formula C31H33FN2O3 and a molecular weight of 500.61 g/mol. Its IUPAC name is (3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one
PubChem CID162063091
Molecular FormulaC31H33FN2O3
Molecular Weight500.61 g/mol
Exact Mass500.25
IUPAC Name(3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one
SMILESCC(C)c1c(C(=O)CCc2cncc(F)c2)c2ccc(C(=O)C[C@@H](C)CO)cc2n1Cc1ccccc1
InChIInChI=1S/C31H33FN2O3/c1-20(2)31-30(28(36)12-9-23-14-25(32)17-33-16-23)26-11-10-24(29(37)13-21(3)19-35)15-27(26)34(31)18-22-7-5-4-6-8-22/h4-8,10-11,14-17,20-21,35H,9,12-13,18-19H2,1-3H3/t21-/m1/s1
InChIKeyZACFCAGTHCHVIB-OAQYLSRUSA-N
XLogP6.36
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one?
The IUPAC name of (3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one (CID 162063091) is (3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for (3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one?
The canonical SMILES for (3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one is CC(C)c1c(C(=O)CCc2cncc(F)c2)c2ccc(C(=O)C[C@@H](C)CO)cc2n1Cc1ccccc1.
What is the InChIKey of (3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one?
The InChIKey is ZACFCAGTHCHVIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H33FN2O3/c1-20(2)31-30(28(36)12-9-23-14-25(32)17-33-16-23)26-11-10-24(29(37)13-21(3)19-35)15-27(26)34(31)18-22-7-5-4-6-8-22/h4-8,10-11,14-17,20-21,35H,9,12-13,18-19H2,1-3H3/t21-/m1/s1.
What are the key properties of (3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one?
(3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one has a molecular weight of 500.61 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 162063091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).