2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid

C30H27N3O5S — CID 139561557

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(CN)c4)cc(COc4ccccc4CC(=O)O)nc32)cc1
InChIInChI=1S/C30H27N3O5S/c1-20-9-11-25(12-10-20)39(36,37)33-14-13-26-27(22-7-4-5-21(15-22)18-31)17-24(32-30(26)33)19-38-28-8-3-2-6-23(28)16-29(34)35/h2-15,17H,16,18-19,31H2,1H3,(H,34,35)
InChIKeyZFTWPHPMCOWYLP-UHFFFAOYSA-N
MW541.63 g/mol
LogP4.91
Rot. Bonds9

About 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561557) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561557
Molecular FormulaC30H27N3O5S
Molecular Weight541.63 g/mol
Exact Mass541.17
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(CN)c4)cc(COc4ccccc4CC(=O)O)nc32)cc1
InChIInChI=1S/C30H27N3O5S/c1-20-9-11-25(12-10-20)39(36,37)33-14-13-26-27(22-7-4-5-21(15-22)18-31)17-24(32-30(26)33)19-38-28-8-3-2-6-23(28)16-29(34)35/h2-15,17H,16,18-19,31H2,1H3,(H,34,35)
InChIKeyZFTWPHPMCOWYLP-UHFFFAOYSA-N
XLogP4.91
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid (CID 139561557) is 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(CN)c4)cc(COc4ccccc4CC(=O)O)nc32)cc1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is ZFTWPHPMCOWYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S/c1-20-9-11-25(12-10-20)39(36,37)33-14-13-26-27(22-7-4-5-21(15-22)18-31)17-24(32-30(26)33)19-38-28-8-3-2-6-23(28)16-29(34)35/h2-15,17H,16,18-19,31H2,1H3,(H,34,35).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 541.63 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).