1-[6-[5-[(Z)-1-amino-3-methyliminobut-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

C34H37N7O — CID 156834013

About 1-[6-[5-[(Z)-1-amino-3-methyliminobut-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-methyliminobut-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 156834013) has the molecular formula C34H37N7O and a molecular weight of 559.72 g/mol. Its IUPAC name is 1-[6-[5-[(Z)-1-amino-3-methyliminobut-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-methyliminobut-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: 156834013
• Molecular Formula: C34H37N7O
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.31
• IUPAC Name: 1-[6-[5-[(Z)-1-amino-3-methyliminobut-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(C)=N/C)cc34)cc21
• InChI: InChI=1S/C34H37N7O/c1-5-31(42)41-13-12-23-6-7-25(19-30(23)41)32-28-18-26(29(20-35)22(2)36-3)21-37-34(28)38-33(32)24-8-10-27(11-9-24)40-16-14-39(4)15-17-40/h5-11,18-21H,1,12-17,35H2,2-4H3,(H,37,38)/b29-20+,36-22+
• InChIKey: ZLGXIAPNHNPEFL-DZUDJTKHSA-N
• XLogP: 5.11
• TPSA: 93.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	5.11
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-methyliminobut-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-methyliminobut-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 156834013) is 1-[6-[5-[(Z)-1-amino-3-methyliminobut-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-methyliminobut-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-methyliminobut-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(C)=N/C)cc34)cc21.

What is the InChIKey of 1-[6-[5-[(Z)-1-amino-3-methyliminobut-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 ZLGXIAPNHNPEFL-DZUDJTKHSA-N. The full InChI is InChI=1S/C34H37N7O/c1-5-31(42)41-13-12-23-6-7-25(19-30(23)41)32-28-18-26(29(20-35)22(2)36-3)21-37-34(28)38-33(32)24-8-10-27(11-9-24)40-16-14-39(4)15-17-40/h5-11,18-21H,1,12-17,35H2,2-4H3,(H,37,38)/b29-20+,36-22+.

What are the key properties of 1-[6-[5-[(Z)-1-amino-3-methyliminobut-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-methyliminobut-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 559.72 g/mol, XLogP of 5.11, 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-methyliminobut-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 156834013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).