N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]cyclopropanecarboxamide

C30H29N7O4S — CID 139831598

About N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]cyclopropanecarboxamide

N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]cyclopropanecarboxamide (PubChem CID 139831598) has the molecular formula C30H29N7O4S and a molecular weight of 583.67 g/mol. Its IUPAC name is N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]cyclopropanecarboxamide
• PubChem CID: 139831598
• Molecular Formula: C30H29N7O4S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.20
• IUPAC Name: N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]cyclopropanecarboxamide
• SMILES: C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5ccncc5)cn4)C(CCNC(=O)C4CC4)C3)cc2c1
• InChI: InChI=1S/C30H29N7O4S/c1-2-20-3-6-26-23(15-20)16-27(35-26)42(40,41)36-13-14-37(25(19-36)9-12-32-29(38)22-4-5-22)30(39)28-33-17-24(18-34-28)21-7-10-31-11-8-21/h1,3,6-8,10-11,15-18,22,25,35H,4-5,9,12-14,19H2,(H,32,38)
• InChIKey: CURSMECSYCLRBN-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 141.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]cyclopropanecarboxamide (CID 139831598) is N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]cyclopropanecarboxamide is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5ccncc5)cn4)C(CCNC(=O)C4CC4)C3)cc2c1.

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

The InChIKey is CURSMECSYCLRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O4S/c1-2-20-3-6-26-23(15-20)16-27(35-26)42(40,41)36-13-14-37(25(19-36)9-12-32-29(38)22-4-5-22)30(39)28-33-17-24(18-34-28)21-7-10-31-11-8-21/h1,3,6-8,10-11,15-18,22,25,35H,4-5,9,12-14,19H2,(H,32,38).

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

N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 583.67 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-4-ylpyrimidine-2-carbonyl)piperazin-2-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 139831598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).