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

C34H34N2O5S — CID 139576497

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid
SMILESCCCc1cc(C)ccc1S(=O)(=O)n1ccc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c21
InChIInChI=1S/C34H34N2O5S/c1-3-7-28-16-23(2)12-13-32(28)42(39,40)36-15-14-29-18-25(22-41-31-11-5-4-9-27(31)20-33(37)38)19-30(34(29)36)26-10-6-8-24(17-26)21-35/h4-6,8-19H,3,7,20-22,35H2,1-2H3,(H,37,38)
InChIKeyWFUBCKFADNEHRS-UHFFFAOYSA-N
MW582.72 g/mol
LogP6.47
Rot. Bonds11

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

2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139576497) has the molecular formula C34H34N2O5S and a molecular weight of 582.72 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid
PubChem CID139576497
Molecular FormulaC34H34N2O5S
Molecular Weight582.72 g/mol
Exact Mass582.22
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid
SMILESCCCc1cc(C)ccc1S(=O)(=O)n1ccc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c21
InChIInChI=1S/C34H34N2O5S/c1-3-7-28-16-23(2)12-13-32(28)42(39,40)36-15-14-29-18-25(22-41-31-11-5-4-9-27(31)20-33(37)38)19-30(34(29)36)26-10-6-8-24(17-26)21-35/h4-6,8-19H,3,7,20-22,35H2,1-2H3,(H,37,38)
InChIKeyWFUBCKFADNEHRS-UHFFFAOYSA-N
XLogP6.47
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 56.47
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-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid (CID 139576497) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid is CCCc1cc(C)ccc1S(=O)(=O)n1ccc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c21.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is WFUBCKFADNEHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O5S/c1-3-7-28-16-23(2)12-13-32(28)42(39,40)36-15-14-29-18-25(22-41-31-11-5-4-9-27(31)20-33(37)38)19-30(34(29)36)26-10-6-8-24(17-26)21-35/h4-6,8-19H,3,7,20-22,35H2,1-2H3,(H,37,38).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 582.72 g/mol, XLogP of 6.47, 11 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-methyl-2-propylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139576497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).