N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide

C23H27N3O5 — CID 58408673

IUPACN-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide
SMILESCC(C)(C)C(=O)c1cc2cc(NC(=O)c3ccc(OCCOCCO)cc3)cnc2[nH]1
InChIInChI=1S/C23H27N3O5/c1-23(2,3)20(28)19-13-16-12-17(14-24-21(16)26-19)25-22(29)15-4-6-18(7-5-15)31-11-10-30-9-8-27/h4-7,12-14,27H,8-11H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyOPULSFKGFMIGED-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.43
Rot. Bonds9

About N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide

N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide (PubChem CID 58408673) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide
PubChem CID58408673
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide
SMILESCC(C)(C)C(=O)c1cc2cc(NC(=O)c3ccc(OCCOCCO)cc3)cnc2[nH]1
InChIInChI=1S/C23H27N3O5/c1-23(2,3)20(28)19-13-16-12-17(14-24-21(16)26-19)25-22(29)15-4-6-18(7-5-15)31-11-10-30-9-8-27/h4-7,12-14,27H,8-11H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyOPULSFKGFMIGED-UHFFFAOYSA-N
XLogP3.43
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide?
The IUPAC name of N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide (CID 58408673) is N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide.
What is the SMILES notation for N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide?
The canonical SMILES for N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide is CC(C)(C)C(=O)c1cc2cc(NC(=O)c3ccc(OCCOCCO)cc3)cnc2[nH]1.
What is the InChIKey of N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide?
The InChIKey is OPULSFKGFMIGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-23(2,3)20(28)19-13-16-12-17(14-24-21(16)26-19)25-22(29)15-4-6-18(7-5-15)31-11-10-30-9-8-27/h4-7,12-14,27H,8-11H2,1-3H3,(H,24,26)(H,25,29).
What are the key properties of N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide?
N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide has a molecular weight of 425.49 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide is sourced from PubChem (CID 58408673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).