3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid

C26H26FN3O4S — CID 10323516

IUPAC3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid
SMILESCc1c(Cc2cccnc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O4S/c1-18-23(16-20-3-2-12-28-17-20)24-15-19(5-11-26(31)32)4-10-25(24)30(18)14-13-29-35(33,34)22-8-6-21(27)7-9-22/h2-4,6-10,12,15,17,29H,5,11,13-14,16H2,1H3,(H,31,32)
InChIKeyLCXZYHVMTALTGH-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.07
Rot. Bonds10

About 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid

3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid (PubChem CID 10323516) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid
PubChem CID10323516
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC Name3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid
SMILESCc1c(Cc2cccnc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O4S/c1-18-23(16-20-3-2-12-28-17-20)24-15-19(5-11-26(31)32)4-10-25(24)30(18)14-13-29-35(33,34)22-8-6-21(27)7-9-22/h2-4,6-10,12,15,17,29H,5,11,13-14,16H2,1H3,(H,31,32)
InChIKeyLCXZYHVMTALTGH-UHFFFAOYSA-N
XLogP4.07
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid (CID 10323516) is 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid is Cc1c(Cc2cccnc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid?
The InChIKey is LCXZYHVMTALTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-18-23(16-20-3-2-12-28-17-20)24-15-19(5-11-26(31)32)4-10-25(24)30(18)14-13-29-35(33,34)22-8-6-21(27)7-9-22/h2-4,6-10,12,15,17,29H,5,11,13-14,16H2,1H3,(H,31,32).
What are the key properties of 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid?
3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid has a molecular weight of 495.58 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 10323516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).