N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C26H22N4O — CID 145127928

About N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 145127928) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
• PubChem CID: 145127928
• Molecular Formula: C26H22N4O
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.18
• IUPAC Name: N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(N=C)c4/C=C\C)c3c2)c1
• InChI: InChI=1S/C26H22N4O/c1-4-8-21-20(11-7-12-24(21)27-3)23-16-29-26-22(23)14-18(15-28-26)17-9-6-10-19(13-17)30-25(31)5-2/h4-16H,2-3H2,1H3,(H,28,29)(H,30,31)/b8-4-
• InChIKey: REXKEEHHCMRJBH-YWEYNIOJSA-N
• XLogP: 6.39
• TPSA: 70.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 145127928) is N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(N=C)c4/C=C\C)c3c2)c1.

What is the InChIKey of N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

The InChIKey is REXKEEHHCMRJBH-YWEYNIOJSA-N. The full InChI is InChI=1S/C26H22N4O/c1-4-8-21-20(11-7-12-24(21)27-3)23-16-29-26-22(23)14-18(15-28-26)17-9-6-10-19(13-17)30-25(31)5-2/h4-16H,2-3H2,1H3,(H,28,29)(H,30,31)/b8-4-.

What are the key properties of N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 406.49 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 145127928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).