3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid

C17H15N3O4S — CID 69375115

IUPAC3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
SMILESCS(=O)(=O)Nc1cnc2[nH]cc(C=C(C(=O)O)c3ccccc3)c2c1
InChIInChI=1S/C17H15N3O4S/c1-25(23,24)20-13-8-14-12(9-18-16(14)19-10-13)7-15(17(21)22)11-5-3-2-4-6-11/h2-10,20H,1H3,(H,18,19)(H,21,22)
InChIKeyMQOSJINQQMCQIS-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.56
Rot. Bonds5

About 3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid

3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid (PubChem CID 69375115) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
PubChem CID69375115
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
SMILESCS(=O)(=O)Nc1cnc2[nH]cc(C=C(C(=O)O)c3ccccc3)c2c1
InChIInChI=1S/C17H15N3O4S/c1-25(23,24)20-13-8-14-12(9-18-16(14)19-10-13)7-15(17(21)22)11-5-3-2-4-6-11/h2-10,20H,1H3,(H,18,19)(H,21,22)
InChIKeyMQOSJINQQMCQIS-UHFFFAOYSA-N
XLogP2.56
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The IUPAC name of 3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid (CID 69375115) is 3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid.
What is the SMILES notation for 3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The canonical SMILES for 3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid is CS(=O)(=O)Nc1cnc2[nH]cc(C=C(C(=O)O)c3ccccc3)c2c1.
What is the InChIKey of 3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The InChIKey is MQOSJINQQMCQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-25(23,24)20-13-8-14-12(9-18-16(14)19-10-13)7-15(17(21)22)11-5-3-2-4-6-11/h2-10,20H,1H3,(H,18,19)(H,21,22).
What are the key properties of 3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid has a molecular weight of 357.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid is sourced from PubChem (CID 69375115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).