3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid

C22H21FN4O4S — CID 18926585

IUPAC3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid
SMILESCc1c(Cn2ccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CCC(=O)O
InChIInChI=1S/C22H21FN4O4S/c1-15-20(13-26-11-9-24-14-26)19-12-17(4-7-21(19)27(15)10-8-22(28)29)25-32(30,31)18-5-2-16(23)3-6-18/h2-7,9,11-12,14,25H,8,10,13H2,1H3,(H,28,29)
InChIKeyQPRIPFDEBNVCAH-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.61
Rot. Bonds8

About 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid

3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid (PubChem CID 18926585) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid
PubChem CID18926585
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid
SMILESCc1c(Cn2ccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CCC(=O)O
InChIInChI=1S/C22H21FN4O4S/c1-15-20(13-26-11-9-24-14-26)19-12-17(4-7-21(19)27(15)10-8-22(28)29)25-32(30,31)18-5-2-16(23)3-6-18/h2-7,9,11-12,14,25H,8,10,13H2,1H3,(H,28,29)
InChIKeyQPRIPFDEBNVCAH-UHFFFAOYSA-N
XLogP3.61
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid (CID 18926585) is 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid is Cc1c(Cn2ccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CCC(=O)O.
What is the InChIKey of 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid?
The InChIKey is QPRIPFDEBNVCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-15-20(13-26-11-9-24-14-26)19-12-17(4-7-21(19)27(15)10-8-22(28)29)25-32(30,31)18-5-2-16(23)3-6-18/h2-7,9,11-12,14,25H,8,10,13H2,1H3,(H,28,29).
What are the key properties of 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid?
3-[5-[(4-fluorophenyl)sulfonylamino]-3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid has a molecular weight of 456.50 g/mol, XLogP of 3.61, 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)-2-methylindol-1-yl]propanoic acid is sourced from PubChem (CID 18926585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).