1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid

C18H17N3O5S — CID 87088988

IUPAC1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid
SMILESCCC(c1ccc(C(N)=O)cc1C(=O)c1c[nH]c2ncccc12)S(=O)(=O)O
InChIInChI=1S/C18H17N3O5S/c1-2-15(27(24,25)26)11-6-5-10(17(19)23)8-13(11)16(22)14-9-21-18-12(14)4-3-7-20-18/h3-9,15H,2H2,1H3,(H2,19,23)(H,20,21)(H,24,25,26)
InChIKeyUXCROVAFAAZKHC-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.23
Rot. Bonds6

About 1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid

1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid (PubChem CID 87088988) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid
PubChem CID87088988
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid
SMILESCCC(c1ccc(C(N)=O)cc1C(=O)c1c[nH]c2ncccc12)S(=O)(=O)O
InChIInChI=1S/C18H17N3O5S/c1-2-15(27(24,25)26)11-6-5-10(17(19)23)8-13(11)16(22)14-9-21-18-12(14)4-3-7-20-18/h3-9,15H,2H2,1H3,(H2,19,23)(H,20,21)(H,24,25,26)
InChIKeyUXCROVAFAAZKHC-UHFFFAOYSA-N
XLogP2.23
TPSA143.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid?
The IUPAC name of 1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid (CID 87088988) is 1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid?
The canonical SMILES for 1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid is CCC(c1ccc(C(N)=O)cc1C(=O)c1c[nH]c2ncccc12)S(=O)(=O)O.
What is the InChIKey of 1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid?
The InChIKey is UXCROVAFAAZKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-2-15(27(24,25)26)11-6-5-10(17(19)23)8-13(11)16(22)14-9-21-18-12(14)4-3-7-20-18/h3-9,15H,2H2,1H3,(H2,19,23)(H,20,21)(H,24,25,26).
What are the key properties of 1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid?
1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid has a molecular weight of 387.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 87088988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).