2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone

C23H18FNOS — CID 4141723

IUPAC2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
SMILESO=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)c1ccccc1
InChIInChI=1S/C23H18FNOS/c24-19-10-6-7-17(13-19)14-25-15-23(20-11-4-5-12-21(20)25)27-16-22(26)18-8-2-1-3-9-18/h1-13,15H,14,16H2
InChIKeyLNRLRQWKZJQESP-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.80
Rot. Bonds6

About 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone

2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone (PubChem CID 4141723) has the molecular formula C23H18FNOS and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
PubChem CID4141723
Molecular FormulaC23H18FNOS
Molecular Weight375.47 g/mol
Exact Mass375.11
IUPAC Name2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
SMILESO=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)c1ccccc1
InChIInChI=1S/C23H18FNOS/c24-19-10-6-7-17(13-19)14-25-15-23(20-11-4-5-12-21(20)25)27-16-22(26)18-8-2-1-3-9-18/h1-13,15H,14,16H2
InChIKeyLNRLRQWKZJQESP-UHFFFAOYSA-N
XLogP5.80
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]indole
CID 5077989
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4199281
N-(4-bromophenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4608403
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 23794200
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 5055902
1-(2-ethylpiperidin-1-yl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylethanone
CID 4176600
3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 43825874
2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 87584825
2-(1-benzylindol-3-yl)sulfanyl-N-phenylacetamide
CID 3439437
[1-[(3-fluorophenyl)methyl]indol-3-yl]-naphthalen-1-ylmethanone
CID 134811800
2-(1-benzylindol-3-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 3621175
2-(1-benzylindol-3-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4294472

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone (CID 4141723) is 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone is O=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)c1ccccc1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone?
The InChIKey is LNRLRQWKZJQESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNOS/c24-19-10-6-7-17(13-19)14-25-15-23(20-11-4-5-12-21(20)25)27-16-22(26)18-8-2-1-3-9-18/h1-13,15H,14,16H2.
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone?
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone has a molecular weight of 375.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 4141723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).