2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid

C20H21FN2O4S — CID 71459332

IUPAC2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(CCN(C)S(=O)(=O)c2ccc(F)cc2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C20H21FN2O4S/c1-14-17(18-5-3-4-6-19(18)23(14)13-20(24)25)11-12-22(2)28(26,27)16-9-7-15(21)8-10-16/h3-10H,11-13H2,1-2H3,(H,24,25)
InChIKeyFJHIDOHNDHOTAW-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.04
Rot. Bonds7

About 2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid

2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid (PubChem CID 71459332) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid
PubChem CID71459332
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(CCN(C)S(=O)(=O)c2ccc(F)cc2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C20H21FN2O4S/c1-14-17(18-5-3-4-6-19(18)23(14)13-20(24)25)11-12-22(2)28(26,27)16-9-7-15(21)8-10-16/h3-10H,11-13H2,1-2H3,(H,24,25)
InChIKeyFJHIDOHNDHOTAW-UHFFFAOYSA-N
XLogP3.04
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid (CID 71459332) is 2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid is Cc1c(CCN(C)S(=O)(=O)c2ccc(F)cc2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid?
The InChIKey is FJHIDOHNDHOTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-14-17(18-5-3-4-6-19(18)23(14)13-20(24)25)11-12-22(2)28(26,27)16-9-7-15(21)8-10-16/h3-10H,11-13H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid?
2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid has a molecular weight of 404.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 71459332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).