3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one

C26H31N3O3 — CID 17131195

About 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one

3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one (PubChem CID 17131195) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one.

Molecular Properties

• Compound Name: 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
• PubChem CID: 17131195
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
• SMILES: CN1CCN(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)CCCC4)c3ccccc32)CC1
• InChI: InChI=1S/C26H31N3O3/c1-27-12-14-28(15-13-27)18-29-23-9-5-4-8-22(23)26(32,25(29)31)17-24(30)21-11-10-19-6-2-3-7-20(19)16-21/h4-5,8-11,16,32H,2-3,6-7,12-15,17-18H2,1H3
• InChIKey: TXIHOTHCKULFLC-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?

The IUPAC name of 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one (CID 17131195) is 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one.

What is the SMILES notation for 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?

The canonical SMILES for 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one is CN1CCN(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)CCCC4)c3ccccc32)CC1.

What is the InChIKey of 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?

The InChIKey is TXIHOTHCKULFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-27-12-14-28(15-13-27)18-29-23-9-5-4-8-22(23)26(32,25(29)31)17-24(30)21-11-10-19-6-2-3-7-20(19)16-21/h4-5,8-11,16,32H,2-3,6-7,12-15,17-18H2,1H3.

What are the key properties of 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?

3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one has a molecular weight of 433.55 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one is sourced from PubChem (CID 17131195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).