(1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

C13H15N3O3 — CID 167944891

IUPAC(1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCC(C)C(OC(=O)c1ccnc2[nH]ccc12)C(N)=O
InChIInChI=1S/C13H15N3O3/c1-7(2)10(11(14)17)19-13(18)9-4-6-16-12-8(9)3-5-15-12/h3-7,10H,1-2H3,(H2,14,17)(H,15,16)
InChIKeyHSYLYMRIINTSEM-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.23
Rot. Bonds4

About (1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

(1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 167944891) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID167944891
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCC(C)C(OC(=O)c1ccnc2[nH]ccc12)C(N)=O
InChIInChI=1S/C13H15N3O3/c1-7(2)10(11(14)17)19-13(18)9-4-6-16-12-8(9)3-5-15-12/h3-7,10H,1-2H3,(H2,14,17)(H,15,16)
InChIKeyHSYLYMRIINTSEM-UHFFFAOYSA-N
XLogP1.23
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of (1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate (CID 167944891) is (1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for (1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for (1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate is CC(C)C(OC(=O)c1ccnc2[nH]ccc12)C(N)=O.
What is the InChIKey of (1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is HSYLYMRIINTSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7(2)10(11(14)17)19-13(18)9-4-6-16-12-8(9)3-5-15-12/h3-7,10H,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of (1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
(1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-methyl-1-oxobutan-2-yl) 1H-pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 167944891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).