2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide

C31H35N5O — CID 146274356

About 2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide

2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide (PubChem CID 146274356) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is 2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
• PubChem CID: 146274356
• Molecular Formula: C31H35N5O
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.28
• IUPAC Name: 2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
• SMILES: CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(NC(=O)CC6CCCC6)cc5)c4c3)cc2)CC1
• InChI: InChI=1S/C31H35N5O/c1-35-14-16-36(17-15-35)27-12-8-23(9-13-27)25-19-28-29(21-33-31(28)32-20-25)24-6-10-26(11-7-24)34-30(37)18-22-4-2-3-5-22/h6-13,19-22H,2-5,14-18H2,1H3,(H,32,33)(H,34,37)
• InChIKey: QGGCPTCGJQLMFL-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide?

The IUPAC name of 2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide (CID 146274356) is 2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide.

What is the SMILES notation for 2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide?

The canonical SMILES for 2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(NC(=O)CC6CCCC6)cc5)c4c3)cc2)CC1.

What is the InChIKey of 2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide?

The InChIKey is QGGCPTCGJQLMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O/c1-35-14-16-36(17-15-35)27-12-8-23(9-13-27)25-19-28-29(21-33-31(28)32-20-25)24-6-10-26(11-7-24)34-30(37)18-22-4-2-3-5-22/h6-13,19-22H,2-5,14-18H2,1H3,(H,32,33)(H,34,37).

What are the key properties of 2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide?

2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide has a molecular weight of 493.66 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide is sourced from PubChem (CID 146274356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).