N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide

C12H13N3O2 — CID 143801841

IUPACN-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide
SMILESCNC(=O)CC(C=O)c1c[nH]c2ncccc12
InChIInChI=1S/C12H13N3O2/c1-13-11(17)5-8(7-16)10-6-15-12-9(10)3-2-4-14-12/h2-4,6-8H,5H2,1H3,(H,13,17)(H,14,15)
InChIKeyPJFWMPYNVLHAKY-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.98
Rot. Bonds4

About N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide

N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide (PubChem CID 143801841) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide.

Molecular Properties

Compound NameN-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide
PubChem CID143801841
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC NameN-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide
SMILESCNC(=O)CC(C=O)c1c[nH]c2ncccc12
InChIInChI=1S/C12H13N3O2/c1-13-11(17)5-8(7-16)10-6-15-12-9(10)3-2-4-14-12/h2-4,6-8H,5H2,1H3,(H,13,17)(H,14,15)
InChIKeyPJFWMPYNVLHAKY-UHFFFAOYSA-N
XLogP0.98
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one
CID 11594145
N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide
CID 66414096
ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 171866265
1-amino-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-ol
CID 55271278
(2S)-2-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethylamino]propan-1-ol
CID 103789032
(1R)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-amine
CID 131140420
N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]propan-1-amine
CID 115704290
N-methyl-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377006
phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-1-amine
CID 55273004
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2,4-triol
CID 171872464
N-methyl-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine
CID 16725756

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide?
The IUPAC name of N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide (CID 143801841) is N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide.
What is the SMILES notation for N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide?
The canonical SMILES for N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide is CNC(=O)CC(C=O)c1c[nH]c2ncccc12.
What is the InChIKey of N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide?
The InChIKey is PJFWMPYNVLHAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-13-11(17)5-8(7-16)10-6-15-12-9(10)3-2-4-14-12/h2-4,6-8H,5H2,1H3,(H,13,17)(H,14,15).
What are the key properties of N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide?
N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide has a molecular weight of 231.25 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide is sourced from PubChem (CID 143801841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).