(E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

C26H27N5O2 — CID 130329617

About (E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

(E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 130329617) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
• PubChem CID: 130329617
• Molecular Formula: C26H27N5O2
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.22
• IUPAC Name: (E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cnccc1C1CNc2ncccc21)Nc1ccc(CN2CCOCC2)cc1
• InChI: InChI=1S/C26H27N5O2/c32-25(30-21-6-3-19(4-7-21)18-31-12-14-33-15-13-31)8-5-20-16-27-11-9-22(20)24-17-29-26-23(24)2-1-10-28-26/h1-11,16,24H,12-15,17-18H2,(H,28,29)(H,30,32)/b8-5+
• InChIKey: FIMMOXFRALXUAV-VMPITWQZSA-N
• XLogP: 3.52
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 130329617) is (E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cnccc1C1CNc2ncccc21)Nc1ccc(CN2CCOCC2)cc1.

What is the InChIKey of (E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?

The InChIKey is FIMMOXFRALXUAV-VMPITWQZSA-N. The full InChI is InChI=1S/C26H27N5O2/c32-25(30-21-6-3-19(4-7-21)18-31-12-14-33-15-13-31)8-5-20-16-27-11-9-22(20)24-17-29-26-23(24)2-1-10-28-26/h1-11,16,24H,12-15,17-18H2,(H,28,29)(H,30,32)/b8-5+.

What are the key properties of (E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?

(E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 441.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 130329617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).