3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

C21H17F2NO4S2 — CID 71213105

IUPAC3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(C3=CC(F)=C(F)CC3)s2)c2ccccc12
InChIInChI=1S/C21H17F2NO4S2/c22-16-7-5-13(11-17(16)23)19-8-10-21(29-19)30(27,28)24-12-14(6-9-20(25)26)15-3-1-2-4-18(15)24/h1-4,8,10-12H,5-7,9H2,(H,25,26)
InChIKeyRSLPCEJQXXWNHA-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.28
Rot. Bonds6

About 3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 71213105) has the molecular formula C21H17F2NO4S2 and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID71213105
Molecular FormulaC21H17F2NO4S2
Molecular Weight449.50 g/mol
Exact Mass449.06
IUPAC Name3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(C3=CC(F)=C(F)CC3)s2)c2ccccc12
InChIInChI=1S/C21H17F2NO4S2/c22-16-7-5-13(11-17(16)23)19-8-10-21(29-19)30(27,28)24-12-14(6-9-20(25)26)15-3-1-2-4-18(15)24/h1-4,8,10-12H,5-7,9H2,(H,25,26)
InChIKeyRSLPCEJQXXWNHA-UHFFFAOYSA-N
XLogP5.28
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 71213105) is 3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccc(C3=CC(F)=C(F)CC3)s2)c2ccccc12.
What is the InChIKey of 3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is RSLPCEJQXXWNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO4S2/c22-16-7-5-13(11-17(16)23)19-8-10-21(29-19)30(27,28)24-12-14(6-9-20(25)26)15-3-1-2-4-18(15)24/h1-4,8,10-12H,5-7,9H2,(H,25,26).
What are the key properties of 3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 449.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 71213105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).