3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid

C28H27N3O5S — CID 66646875

IUPAC3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(-c2cnc3[nH]cc(C(=O)c4ccccc4NS(=O)(=O)C4CCCC4)c3c2)c1
InChIInChI=1S/C28H27N3O5S/c32-26(33)13-12-18-6-5-7-19(14-18)20-15-23-24(17-30-28(23)29-16-20)27(34)22-10-3-4-11-25(22)31-37(35,36)21-8-1-2-9-21/h3-7,10-11,14-17,21,31H,1-2,8-9,12-13H2,(H,29,30)(H,32,33)
InChIKeyYBIVJTZKKYMHQS-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.16
Rot. Bonds9

About 3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid

3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid (PubChem CID 66646875) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid
PubChem CID66646875
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(-c2cnc3[nH]cc(C(=O)c4ccccc4NS(=O)(=O)C4CCCC4)c3c2)c1
InChIInChI=1S/C28H27N3O5S/c32-26(33)13-12-18-6-5-7-19(14-18)20-15-23-24(17-30-28(23)29-16-20)27(34)22-10-3-4-11-25(22)31-37(35,36)21-8-1-2-9-21/h3-7,10-11,14-17,21,31H,1-2,8-9,12-13H2,(H,29,30)(H,32,33)
InChIKeyYBIVJTZKKYMHQS-UHFFFAOYSA-N
XLogP5.16
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid (CID 66646875) is 3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid is O=C(O)CCc1cccc(-c2cnc3[nH]cc(C(=O)c4ccccc4NS(=O)(=O)C4CCCC4)c3c2)c1.
What is the InChIKey of 3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid?
The InChIKey is YBIVJTZKKYMHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c32-26(33)13-12-18-6-5-7-19(14-18)20-15-23-24(17-30-28(23)29-16-20)27(34)22-10-3-4-11-25(22)31-37(35,36)21-8-1-2-9-21/h3-7,10-11,14-17,21,31H,1-2,8-9,12-13H2,(H,29,30)(H,32,33).
What are the key properties of 3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid?
3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid has a molecular weight of 517.61 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-(cyclopentylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 66646875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).