1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

C21H18FN3O4S — CID 157139232

IUPAC1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
SMILESCc1cc(CC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)nc3)c3ccccc23)no1
InChIInChI=1S/C21H18FN3O4S/c1-14-8-16(24-29-14)9-17(26)13-30(27,28)20-12-25(19-5-3-2-4-18(19)20)11-15-6-7-21(22)23-10-15/h2-8,10,12H,9,11,13H2,1H3
InChIKeyYUTFAEGNTBHPCN-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.11
Rot. Bonds7

About 1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (PubChem CID 157139232) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
PubChem CID157139232
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
SMILESCc1cc(CC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)nc3)c3ccccc23)no1
InChIInChI=1S/C21H18FN3O4S/c1-14-8-16(24-29-14)9-17(26)13-30(27,28)20-12-25(19-5-3-2-4-18(19)20)11-15-6-7-21(22)23-10-15/h2-8,10,12H,9,11,13H2,1H3
InChIKeyYUTFAEGNTBHPCN-UHFFFAOYSA-N
XLogP3.11
TPSA95.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The IUPAC name of 1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (CID 157139232) is 1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.
What is the SMILES notation for 1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The canonical SMILES for 1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is Cc1cc(CC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)nc3)c3ccccc23)no1.
What is the InChIKey of 1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The InChIKey is YUTFAEGNTBHPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-14-8-16(24-29-14)9-17(26)13-30(27,28)20-12-25(19-5-3-2-4-18(19)20)11-15-6-7-21(22)23-10-15/h2-8,10,12H,9,11,13H2,1H3.
What are the key properties of 1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one has a molecular weight of 427.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-fluoro-3-pyridinyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is sourced from PubChem (CID 157139232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).