3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one

C29H27N7O5S — CID 139831479

About 3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one

3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 139831479) has the molecular formula C29H27N7O5S and a molecular weight of 585.65 g/mol. Its IUPAC name is 3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one
• PubChem CID: 139831479
• Molecular Formula: C29H27N7O5S
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.18
• IUPAC Name: 3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one
• SMILES: C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5ccncc5)cn4)C(CCN4CCOC4=O)C3)cc2c1
• InChI: InChI=1S/C29H27N7O5S/c1-2-20-3-4-25-22(15-20)16-26(33-25)42(39,40)35-11-12-36(24(19-35)7-10-34-13-14-41-29(34)38)28(37)27-31-17-23(18-32-27)21-5-8-30-9-6-21/h1,3-6,8-9,15-18,24,33H,7,10-14,19H2
• InChIKey: DBOCLYWCJFKZIQ-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 141.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one (CID 139831479) is 3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5ccncc5)cn4)C(CCN4CCOC4=O)C3)cc2c1.

What is the InChIKey of 3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one?

The InChIKey is DBOCLYWCJFKZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O5S/c1-2-20-3-4-25-22(15-20)16-26(33-25)42(39,40)35-11-12-36(24(19-35)7-10-34-13-14-41-29(34)38)28(37)27-31-17-23(18-32-27)21-5-8-30-9-6-21/h1,3-6,8-9,15-18,24,33H,7,10-14,19H2.

What are the key properties of 3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one?

3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 585.65 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139831479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).