2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid

C31H27FN2O5S — CID 139561261

IUPAC2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(CN)c4F)cc(COc4ccccc4CC(=O)O)cc32)cc1
InChIInChI=1S/C31H27FN2O5S/c1-20-9-11-24(12-10-20)40(37,38)34-14-13-25-27(26-7-4-6-23(18-33)31(26)32)15-21(16-28(25)34)19-39-29-8-3-2-5-22(29)17-30(35)36/h2-16H,17-19,33H2,1H3,(H,35,36)
InChIKeyFDKLSTDQFWQVMZ-UHFFFAOYSA-N
MW558.63 g/mol
LogP5.66
Rot. Bonds9

About 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561261) has the molecular formula C31H27FN2O5S and a molecular weight of 558.63 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561261
Molecular FormulaC31H27FN2O5S
Molecular Weight558.63 g/mol
Exact Mass558.16
IUPAC Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(CN)c4F)cc(COc4ccccc4CC(=O)O)cc32)cc1
InChIInChI=1S/C31H27FN2O5S/c1-20-9-11-24(12-10-20)40(37,38)34-14-13-25-27(26-7-4-6-23(18-33)31(26)32)15-21(16-28(25)34)19-39-29-8-3-2-5-22(29)17-30(35)36/h2-16H,17-19,33H2,1H3,(H,35,36)
InChIKeyFDKLSTDQFWQVMZ-UHFFFAOYSA-N
XLogP5.66
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid (CID 139561261) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(CN)c4F)cc(COc4ccccc4CC(=O)O)cc32)cc1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is FDKLSTDQFWQVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O5S/c1-20-9-11-24(12-10-20)40(37,38)34-14-13-25-27(26-7-4-6-23(18-33)31(26)32)15-21(16-28(25)34)19-39-29-8-3-2-5-22(29)17-30(35)36/h2-16H,17-19,33H2,1H3,(H,35,36).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 558.63 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).