3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid

C21H19FN4O4S — CID 18926535

IUPAC3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cn2ccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C21H19FN4O4S/c22-16-1-4-18(5-2-16)31(29,30)24-17-3-6-20-19(11-17)15(12-25-10-8-23-14-25)13-26(20)9-7-21(27)28/h1-6,8,10-11,13-14,24H,7,9,12H2,(H,27,28)
InChIKeyLETDBYAQRZLVRD-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.30
Rot. Bonds8

About 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid

3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid (PubChem CID 18926535) has the molecular formula C21H19FN4O4S and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid
PubChem CID18926535
Molecular FormulaC21H19FN4O4S
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Name3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cn2ccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C21H19FN4O4S/c22-16-1-4-18(5-2-16)31(29,30)24-17-3-6-20-19(11-17)15(12-25-10-8-23-14-25)13-26(20)9-7-21(27)28/h1-6,8,10-11,13-14,24H,7,9,12H2,(H,27,28)
InChIKeyLETDBYAQRZLVRD-UHFFFAOYSA-N
XLogP3.30
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid (CID 18926535) is 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid is O=C(O)CCn1cc(Cn2ccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21.
What is the InChIKey of 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid?
The InChIKey is LETDBYAQRZLVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4S/c22-16-1-4-18(5-2-16)31(29,30)24-17-3-6-20-19(11-17)15(12-25-10-8-23-14-25)13-26(20)9-7-21(27)28/h1-6,8,10-11,13-14,24H,7,9,12H2,(H,27,28).
What are the key properties of 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid?
3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid has a molecular weight of 442.47 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid is sourced from PubChem (CID 18926535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).