1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one

C30H30FN3O2 — CID 158014723

IUPAC1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one
SMILESCC(C)c1c(C(=O)CCc2cncc(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccc1
InChIInChI=1S/C30H30FN3O2/c1-19(2)29-28(27(35)12-9-22-13-24(31)16-32-15-22)25-11-10-23(30-33-20(3)18-36-30)14-26(25)34(29)17-21-7-5-4-6-8-21/h4-8,10-11,13-16,19-20H,9,12,17-18H2,1-3H3/t20-/m0/s1
InChIKeyFFHWOXHHPWTGKE-FQEVSTJZSA-N
MW483.59 g/mol
LogP6.33
Rot. Bonds8

About 1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one

1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one (PubChem CID 158014723) has the molecular formula C30H30FN3O2 and a molecular weight of 483.59 g/mol. Its IUPAC name is 1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one
PubChem CID158014723
Molecular FormulaC30H30FN3O2
Molecular Weight483.59 g/mol
Exact Mass483.23
IUPAC Name1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one
SMILESCC(C)c1c(C(=O)CCc2cncc(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccc1
InChIInChI=1S/C30H30FN3O2/c1-19(2)29-28(27(35)12-9-22-13-24(31)16-32-15-22)25-11-10-23(30-33-20(3)18-36-30)14-26(25)34(29)17-21-7-5-4-6-8-21/h4-8,10-11,13-16,19-20H,9,12,17-18H2,1-3H3/t20-/m0/s1
InChIKeyFFHWOXHHPWTGKE-FQEVSTJZSA-N
XLogP6.33
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one?
The IUPAC name of 1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one (CID 158014723) is 1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one.
What is the SMILES notation for 1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one?
The canonical SMILES for 1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one is CC(C)c1c(C(=O)CCc2cncc(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccc1.
What is the InChIKey of 1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one?
The InChIKey is FFHWOXHHPWTGKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30FN3O2/c1-19(2)29-28(27(35)12-9-22-13-24(31)16-32-15-22)25-11-10-23(30-33-20(3)18-36-30)14-26(25)34(29)17-21-7-5-4-6-8-21/h4-8,10-11,13-16,19-20H,9,12,17-18H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one?
1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one has a molecular weight of 483.59 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one is sourced from PubChem (CID 158014723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).