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

C24H25FN4O4S — CID 10005561

IUPAC3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid
SMILESCc1c(Cn2ccnc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN4O4S/c1-17-22(15-28-12-10-26-16-28)21-14-18(3-9-24(30)31)2-8-23(21)29(17)13-11-27-34(32,33)20-6-4-19(25)5-7-20/h2,4-8,10,12,14,16,27H,3,9,11,13,15H2,1H3,(H,30,31)
InChIKeyVSXUTTLDHMEZJD-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.33
Rot. Bonds10

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

3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid (PubChem CID 10005561) has the molecular formula C24H25FN4O4S and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid
PubChem CID10005561
Molecular FormulaC24H25FN4O4S
Molecular Weight484.55 g/mol
Exact Mass484.16
IUPAC Name3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid
SMILESCc1c(Cn2ccnc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN4O4S/c1-17-22(15-28-12-10-26-16-28)21-14-18(3-9-24(30)31)2-8-23(21)29(17)13-11-27-34(32,33)20-6-4-19(25)5-7-20/h2,4-8,10,12,14,16,27H,3,9,11,13,15H2,1H3,(H,30,31)
InChIKeyVSXUTTLDHMEZJD-UHFFFAOYSA-N
XLogP3.33
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.33
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-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid (CID 10005561) is 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid is Cc1c(Cn2ccnc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid?
The InChIKey is VSXUTTLDHMEZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4S/c1-17-22(15-28-12-10-26-16-28)21-14-18(3-9-24(30)31)2-8-23(21)29(17)13-11-27-34(32,33)20-6-4-19(25)5-7-20/h2,4-8,10,12,14,16,27H,3,9,11,13,15H2,1H3,(H,30,31).
What are the key properties of 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid?
3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid has a molecular weight of 484.55 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(imidazol-1-ylmethyl)-2-methylindol-5-yl]propanoic acid is sourced from PubChem (CID 10005561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).