1-[6-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one

C31H33N5O2 — CID 146401426

About 1-[6-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one

1-[6-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one (PubChem CID 146401426) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[6-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]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-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
• PubChem CID: 146401426
• Molecular Formula: C31H33N5O2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.26
• IUPAC Name: 1-[6-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]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(CN5CCN(C)CC5)cc4)[nH]c4nccc(OC)c34)cc21
• InChI: InChI=1S/C31H33N5O2/c1-4-27(37)36-14-12-22-9-10-24(19-25(22)36)28-29-26(38-3)11-13-32-31(29)33-30(28)23-7-5-21(6-8-23)20-35-17-15-34(2)16-18-35/h4-11,13,19H,1,12,14-18,20H2,2-3H3,(H,32,33)
• InChIKey: YVWGGQOOIPAXIR-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 64.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]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-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one (CID 146401426) is 1-[6-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]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-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]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-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]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(CN5CCN(C)CC5)cc4)[nH]c4nccc(OC)c34)cc21.

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

The InChIKey is YVWGGQOOIPAXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-4-27(37)36-14-12-22-9-10-24(19-25(22)36)28-29-26(38-3)11-13-32-31(29)33-30(28)23-7-5-21(6-8-23)20-35-17-15-34(2)16-18-35/h4-11,13,19H,1,12,14-18,20H2,2-3H3,(H,32,33).

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

1-[6-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one has a molecular weight of 507.64 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146401426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).