5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide

C18H17N5O3 — CID 144894319

IUPAC5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NCCO)nc3)cc12
InChIInChI=1S/C18H17N5O3/c19-16(25)4-2-12-9-22-17-14(12)7-13(10-23-17)11-1-3-15(21-8-11)18(26)20-5-6-24/h1-4,7-10,24H,5-6H2,(H2,19,25)(H,20,26)(H,22,23)/b4-2+
InChIKeyQUEGMVAGBKUTPY-DUXPYHPUSA-N
MW351.37 g/mol
LogP0.85
Rot. Bonds6

About 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide

5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide (PubChem CID 144894319) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
PubChem CID144894319
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NCCO)nc3)cc12
InChIInChI=1S/C18H17N5O3/c19-16(25)4-2-12-9-22-17-14(12)7-13(10-23-17)11-1-3-15(21-8-11)18(26)20-5-6-24/h1-4,7-10,24H,5-6H2,(H2,19,25)(H,20,26)(H,22,23)/b4-2+
InChIKeyQUEGMVAGBKUTPY-DUXPYHPUSA-N
XLogP0.85
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The IUPAC name of 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide (CID 144894319) is 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide is NC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NCCO)nc3)cc12.
What is the InChIKey of 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The InChIKey is QUEGMVAGBKUTPY-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H17N5O3/c19-16(25)4-2-12-9-22-17-14(12)7-13(10-23-17)11-1-3-15(21-8-11)18(26)20-5-6-24/h1-4,7-10,24H,5-6H2,(H2,19,25)(H,20,26)(H,22,23)/b4-2+.
What are the key properties of 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 144894319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).