4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid

C18H17N3O3 — CID 11823480

IUPAC4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid
SMILESNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ncccc23)c1
InChIInChI=1S/C18H17N3O3/c19-13-5-1-4-12(10-13)17(24)15-11-21(9-3-7-16(22)23)18-14(15)6-2-8-20-18/h1-2,4-6,8,10-11H,3,7,9,19H2,(H,22,23)
InChIKeyMNORHRUJNROVKU-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.71
Rot. Bonds6

About 4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid

4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid (PubChem CID 11823480) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid
PubChem CID11823480
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid
SMILESNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ncccc23)c1
InChIInChI=1S/C18H17N3O3/c19-13-5-1-4-12(10-13)17(24)15-11-21(9-3-7-16(22)23)18-14(15)6-2-8-20-18/h1-2,4-6,8,10-11H,3,7,9,19H2,(H,22,23)
InChIKeyMNORHRUJNROVKU-UHFFFAOYSA-N
XLogP2.71
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid?
The IUPAC name of 4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid (CID 11823480) is 4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid is Nc1cccc(C(=O)c2cn(CCCC(=O)O)c3ncccc23)c1.
What is the InChIKey of 4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid?
The InChIKey is MNORHRUJNROVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-13-5-1-4-12(10-13)17(24)15-11-21(9-3-7-16(22)23)18-14(15)6-2-8-20-18/h1-2,4-6,8,10-11H,3,7,9,19H2,(H,22,23).
What are the key properties of 4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid?
4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid is sourced from PubChem (CID 11823480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).