2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C34H33N3O7S — CID 59825105

IUPAC2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(C(NC(=O)OC(C)(C)C)C(=O)O)c3)cc12
InChIInChI=1S/C34H33N3O7S/c1-21-13-15-25(16-14-21)45(41,42)37-20-28(26-11-6-7-12-29(26)43-5)27-18-24(19-35-31(27)37)22-9-8-10-23(17-22)30(32(38)39)36-33(40)44-34(2,3)4/h6-20,30H,1-5H3,(H,36,40)(H,38,39)
InChIKeyCNFPFAWETMTCJU-UHFFFAOYSA-N
MW627.72 g/mol
LogP6.57
Rot. Bonds8

About 2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 59825105) has the molecular formula C34H33N3O7S and a molecular weight of 627.72 g/mol. Its IUPAC name is 2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID59825105
Molecular FormulaC34H33N3O7S
Molecular Weight627.72 g/mol
Exact Mass627.20
IUPAC Name2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(C(NC(=O)OC(C)(C)C)C(=O)O)c3)cc12
InChIInChI=1S/C34H33N3O7S/c1-21-13-15-25(16-14-21)45(41,42)37-20-28(26-11-6-7-12-29(26)43-5)27-18-24(19-35-31(27)37)22-9-8-10-23(17-22)30(32(38)39)36-33(40)44-34(2,3)4/h6-20,30H,1-5H3,(H,36,40)(H,38,39)
InChIKeyCNFPFAWETMTCJU-UHFFFAOYSA-N
XLogP6.57
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 59825105) is 2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(C(NC(=O)OC(C)(C)C)C(=O)O)c3)cc12.
What is the InChIKey of 2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is CNFPFAWETMTCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O7S/c1-21-13-15-25(16-14-21)45(41,42)37-20-28(26-11-6-7-12-29(26)43-5)27-18-24(19-35-31(27)37)22-9-8-10-23(17-22)30(32(38)39)36-33(40)44-34(2,3)4/h6-20,30H,1-5H3,(H,36,40)(H,38,39).
What are the key properties of 2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 627.72 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 59825105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).