2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid

C21H20F2N2O2S — CID 145030258

IUPAC2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2CC(NSc3ccc(F)cc3)C2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H20F2N2O2S/c1-12-21(18-10-15(23)4-7-19(18)25(12)11-20(26)27)13-8-16(9-13)24-28-17-5-2-14(22)3-6-17/h2-7,10,13,16,24H,8-9,11H2,1H3,(H,26,27)
InChIKeyGUBUMTPXXNMPIA-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.86
Rot. Bonds6

About 2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid

2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid (PubChem CID 145030258) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid
PubChem CID145030258
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2CC(NSc3ccc(F)cc3)C2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H20F2N2O2S/c1-12-21(18-10-15(23)4-7-19(18)25(12)11-20(26)27)13-8-16(9-13)24-28-17-5-2-14(22)3-6-17/h2-7,10,13,16,24H,8-9,11H2,1H3,(H,26,27)
InChIKeyGUBUMTPXXNMPIA-UHFFFAOYSA-N
XLogP4.86
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid (CID 145030258) is 2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid is Cc1c(C2CC(NSc3ccc(F)cc3)C2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid?
The InChIKey is GUBUMTPXXNMPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c1-12-21(18-10-15(23)4-7-19(18)25(12)11-20(26)27)13-8-16(9-13)24-28-17-5-2-14(22)3-6-17/h2-7,10,13,16,24H,8-9,11H2,1H3,(H,26,27).
What are the key properties of 2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid?
2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid has a molecular weight of 402.47 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 145030258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).