(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide

C16H18N4O3 — CID 140752868

IUPAC(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide
SMILES[C-]#[N+]/C(=C\Cc1c[nH]c2nccc(OCC(C)(C)O)c12)C(N)=O
InChIInChI=1S/C16H18N4O3/c1-16(2,22)9-23-12-6-7-19-15-13(12)10(8-20-15)4-5-11(18-3)14(17)21/h5-8,22H,4,9H2,1-2H3,(H2,17,21)(H,19,20)/b11-5-
InChIKeyNAEVCPBBFRIVGU-WZUFQYTHSA-N
MW314.35 g/mol
LogP1.54
Rot. Bonds6

About (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide

(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide (PubChem CID 140752868) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide.

Molecular Properties

Compound Name(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide
PubChem CID140752868
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide
SMILES[C-]#[N+]/C(=C\Cc1c[nH]c2nccc(OCC(C)(C)O)c12)C(N)=O
InChIInChI=1S/C16H18N4O3/c1-16(2,22)9-23-12-6-7-19-15-13(12)10(8-20-15)4-5-11(18-3)14(17)21/h5-8,22H,4,9H2,1-2H3,(H2,17,21)(H,19,20)/b11-5-
InChIKeyNAEVCPBBFRIVGU-WZUFQYTHSA-N
XLogP1.54
TPSA105.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide?
The IUPAC name of (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide (CID 140752868) is (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide.
What is the SMILES notation for (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide?
The canonical SMILES for (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide is [C-]#[N+]/C(=C\Cc1c[nH]c2nccc(OCC(C)(C)O)c12)C(N)=O.
What is the InChIKey of (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide?
The InChIKey is NAEVCPBBFRIVGU-WZUFQYTHSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-16(2,22)9-23-12-6-7-19-15-13(12)10(8-20-15)4-5-11(18-3)14(17)21/h5-8,22H,4,9H2,1-2H3,(H2,17,21)(H,19,20)/b11-5-.
What are the key properties of (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide?
(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide has a molecular weight of 314.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide is sourced from PubChem (CID 140752868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).