1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one

C33H35N7O — CID 156833855

About 1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one

1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one (PubChem CID 156833855) has the molecular formula C33H35N7O and a molecular weight of 545.69 g/mol. Its IUPAC name is 1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
• PubChem CID: 156833855
• Molecular Formula: C33H35N7O
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.29
• IUPAC Name: 1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2ccc(-c3c(-c4ccc(N5CCN(C)CC5)cc4)[nH]c4ncc(C(=C/N)/C=N/C)cc34)cc21
• InChI: InChI=1S/C33H35N7O/c1-4-30(41)40-12-11-22-5-6-24(18-29(22)40)31-28-17-25(26(19-34)20-35-2)21-36-33(28)37-32(31)23-7-9-27(10-8-23)39-15-13-38(3)14-16-39/h4-10,17-21H,1,11-16,34H2,2-3H3,(H,36,37)/b26-19+,35-20+
• InChIKey: UZMQZAQLTBKSTO-NODMUBTPSA-N
• XLogP: 4.72
• TPSA: 93.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one (CID 156833855) is 1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(-c3c(-c4ccc(N5CCN(C)CC5)cc4)[nH]c4ncc(C(=C/N)/C=N/C)cc34)cc21.

What is the InChIKey of 1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The InChIKey is UZMQZAQLTBKSTO-NODMUBTPSA-N. The full InChI is InChI=1S/C33H35N7O/c1-4-30(41)40-12-11-22-5-6-24(18-29(22)40)31-28-17-25(26(19-34)20-35-2)21-36-33(28)37-32(31)23-7-9-27(10-8-23)39-15-13-38(3)14-16-39/h4-10,17-21H,1,11-16,34H2,2-3H3,(H,36,37)/b26-19+,35-20+.

What are the key properties of 1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one has a molecular weight of 545.69 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156833855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).