1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

C22H18ClFN2O4S — CID 157098740

IUPAC1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
SMILESCc1cc(CC(=O)CS(=O)(=O)c2cn(Cc3cccc(Cl)c3F)c3ccccc23)no1
InChIInChI=1S/C22H18ClFN2O4S/c1-14-9-16(25-30-14)10-17(27)13-31(28,29)21-12-26(20-8-3-2-6-18(20)21)11-15-5-4-7-19(23)22(15)24/h2-9,12H,10-11,13H2,1H3
InChIKeyPVCZNDJBJJWAOY-UHFFFAOYSA-N
MW460.91 g/mol
LogP4.36
Rot. Bonds7

About 1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (PubChem CID 157098740) has the molecular formula C22H18ClFN2O4S and a molecular weight of 460.91 g/mol. Its IUPAC name is 1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
PubChem CID157098740
Molecular FormulaC22H18ClFN2O4S
Molecular Weight460.91 g/mol
Exact Mass460.07
IUPAC Name1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
SMILESCc1cc(CC(=O)CS(=O)(=O)c2cn(Cc3cccc(Cl)c3F)c3ccccc23)no1
InChIInChI=1S/C22H18ClFN2O4S/c1-14-9-16(25-30-14)10-17(27)13-31(28,29)21-12-26(20-8-3-2-6-18(20)21)11-15-5-4-7-19(23)22(15)24/h2-9,12H,10-11,13H2,1H3
InChIKeyPVCZNDJBJJWAOY-UHFFFAOYSA-N
XLogP4.36
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The IUPAC name of 1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (CID 157098740) is 1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.
What is the SMILES notation for 1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The canonical SMILES for 1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is Cc1cc(CC(=O)CS(=O)(=O)c2cn(Cc3cccc(Cl)c3F)c3ccccc23)no1.
What is the InChIKey of 1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The InChIKey is PVCZNDJBJJWAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4S/c1-14-9-16(25-30-14)10-17(27)13-31(28,29)21-12-26(20-8-3-2-6-18(20)21)11-15-5-4-7-19(23)22(15)24/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one has a molecular weight of 460.91 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is sourced from PubChem (CID 157098740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).