anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate

C14H15N3O2 — CID 129246616

IUPACanilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
SMILESO=C(ONc1ccccc1)N1CCc2cc[nH]c2C1
InChIInChI=1S/C14H15N3O2/c18-14(19-16-12-4-2-1-3-5-12)17-9-7-11-6-8-15-13(11)10-17/h1-6,8,15-16H,7,9-10H2
InChIKeyAHMDUBLIVVBXMH-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.54
Rot. Bonds2

About anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate

anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate (PubChem CID 129246616) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameanilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
PubChem CID129246616
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Nameanilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
SMILESO=C(ONc1ccccc1)N1CCc2cc[nH]c2C1
InChIInChI=1S/C14H15N3O2/c18-14(19-16-12-4-2-1-3-5-12)17-9-7-11-6-8-15-13(11)10-17/h1-6,8,15-16H,7,9-10H2
InChIKeyAHMDUBLIVVBXMH-UHFFFAOYSA-N
XLogP2.54
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate?
The IUPAC name of anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate (CID 129246616) is anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate is O=C(ONc1ccccc1)N1CCc2cc[nH]c2C1.
What is the InChIKey of anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate?
The InChIKey is AHMDUBLIVVBXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c18-14(19-16-12-4-2-1-3-5-12)17-9-7-11-6-8-15-13(11)10-17/h1-6,8,15-16H,7,9-10H2.
What are the key properties of anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate?
anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anilino 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 129246616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).