2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide

C32H35N7O — CID 69136618

About 2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide

2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (PubChem CID 69136618) has the molecular formula C32H35N7O and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
• PubChem CID: 69136618
• Molecular Formula: C32H35N7O
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.29
• IUPAC Name: 2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
• SMILES: Cc1ccc2c(c1)c(C(=Cc1[nH]nc3ncccc13)C(=O)N[C@H](CN1CCN(C)CC1)c1ccccc1)cn2C
• InChI: InChI=1S/C32H35N7O/c1-22-11-12-30-25(18-22)27(20-38(30)3)26(19-28-24-10-7-13-33-31(24)36-35-28)32(40)34-29(23-8-5-4-6-9-23)21-39-16-14-37(2)15-17-39/h4-13,18-20,29H,14-17,21H2,1-3H3,(H,34,40)(H,33,35,36)/t29-/m1/s1
• InChIKey: PIZRYFNZHAEBOB-GDLZYMKVSA-N
• XLogP: 4.40
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.40
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 2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?

The IUPAC name of 2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (CID 69136618) is 2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide.

What is the SMILES notation for 2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?

The canonical SMILES for 2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is Cc1ccc2c(c1)c(C(=Cc1[nH]nc3ncccc13)C(=O)N[C@H](CN1CCN(C)CC1)c1ccccc1)cn2C.

What is the InChIKey of 2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?

The InChIKey is PIZRYFNZHAEBOB-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H35N7O/c1-22-11-12-30-25(18-22)27(20-38(30)3)26(19-28-24-10-7-13-33-31(24)36-35-28)32(40)34-29(23-8-5-4-6-9-23)21-39-16-14-37(2)15-17-39/h4-13,18-20,29H,14-17,21H2,1-3H3,(H,34,40)(H,33,35,36)/t29-/m1/s1.

What are the key properties of 2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?

2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 533.68 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,5-dimethylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 69136618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).