[1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone

C26H25FN4O5S — CID 118666189

IUPAC[1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone
SMILESCCOc1ccc(F)c(-c2cnc(-n3cc(S(C)(=O)=O)c4ccc(C(=O)N5CCOCC5)cc43)nc2)c1
InChIInChI=1S/C26H25FN4O5S/c1-3-36-19-5-7-22(27)21(13-19)18-14-28-26(29-15-18)31-16-24(37(2,33)34)20-6-4-17(12-23(20)31)25(32)30-8-10-35-11-9-30/h4-7,12-16H,3,8-11H2,1-2H3
InChIKeyIZKCLPCSHQDFTQ-UHFFFAOYSA-N
MW524.57 g/mol
LogP3.50
Rot. Bonds6

About [1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone

[1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone (PubChem CID 118666189) has the molecular formula C26H25FN4O5S and a molecular weight of 524.57 g/mol. Its IUPAC name is [1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone
PubChem CID118666189
Molecular FormulaC26H25FN4O5S
Molecular Weight524.57 g/mol
Exact Mass524.15
IUPAC Name[1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone
SMILESCCOc1ccc(F)c(-c2cnc(-n3cc(S(C)(=O)=O)c4ccc(C(=O)N5CCOCC5)cc43)nc2)c1
InChIInChI=1S/C26H25FN4O5S/c1-3-36-19-5-7-22(27)21(13-19)18-14-28-26(29-15-18)31-16-24(37(2,33)34)20-6-4-17(12-23(20)31)25(32)30-8-10-35-11-9-30/h4-7,12-16H,3,8-11H2,1-2H3
InChIKeyIZKCLPCSHQDFTQ-UHFFFAOYSA-N
XLogP3.50
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone (CID 118666189) is [1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone is CCOc1ccc(F)c(-c2cnc(-n3cc(S(C)(=O)=O)c4ccc(C(=O)N5CCOCC5)cc43)nc2)c1.
What is the InChIKey of [1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone?
The InChIKey is IZKCLPCSHQDFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O5S/c1-3-36-19-5-7-22(27)21(13-19)18-14-28-26(29-15-18)31-16-24(37(2,33)34)20-6-4-17(12-23(20)31)25(32)30-8-10-35-11-9-30/h4-7,12-16H,3,8-11H2,1-2H3.
What are the key properties of [1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone?
[1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone has a molecular weight of 524.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfonylindol-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118666189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).