2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid

C31H28N2O5S — CID 139561558

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(COc4ccccc4CC(=O)O)cc(-c4cccc(CN)c4)c32)cc1
InChIInChI=1S/C31H28N2O5S/c1-21-9-11-27(12-10-21)39(36,37)33-14-13-26-16-23(20-38-29-8-3-2-6-25(29)18-30(34)35)17-28(31(26)33)24-7-4-5-22(15-24)19-32/h2-17H,18-20,32H2,1H3,(H,34,35)
InChIKeyYZRGIVLJZDQWDM-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.52
Rot. Bonds9

About 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139561558) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid
PubChem CID139561558
Molecular FormulaC31H28N2O5S
Molecular Weight540.64 g/mol
Exact Mass540.17
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(COc4ccccc4CC(=O)O)cc(-c4cccc(CN)c4)c32)cc1
InChIInChI=1S/C31H28N2O5S/c1-21-9-11-27(12-10-21)39(36,37)33-14-13-26-16-23(20-38-29-8-3-2-6-25(29)18-30(34)35)17-28(31(26)33)24-7-4-5-22(15-24)19-32/h2-17H,18-20,32H2,1H3,(H,34,35)
InChIKeyYZRGIVLJZDQWDM-UHFFFAOYSA-N
XLogP5.52
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid (CID 139561558) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid is Cc1ccc(S(=O)(=O)n2ccc3cc(COc4ccccc4CC(=O)O)cc(-c4cccc(CN)c4)c32)cc1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is YZRGIVLJZDQWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-21-9-11-27(12-10-21)39(36,37)33-14-13-26-16-23(20-38-29-8-3-2-6-25(29)18-30(34)35)17-28(31(26)33)24-7-4-5-22(15-24)19-32/h2-17H,18-20,32H2,1H3,(H,34,35).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 540.64 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).