5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

C25H22ClFN4O5S — CID 71748046

About 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (PubChem CID 71748046) has the molecular formula C25H22ClFN4O5S and a molecular weight of 544.99 g/mol. Its IUPAC name is 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
• PubChem CID: 71748046
• Molecular Formula: C25H22ClFN4O5S
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.10
• IUPAC Name: 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
• SMILES: NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccccc2-c2ccc(F)nc2)C1
• InChI: InChI=1S/C25H22ClFN4O5S/c26-16-6-7-20-19(11-16)24(23(30-20)25(28)32)37(33,34)31-9-10-35-17(13-31)14-36-21-4-2-1-3-18(21)15-5-8-22(27)29-12-15/h1-8,11-12,17,30H,9-10,13-14H2,(H2,28,32)/t17-/m0/s1
• InChIKey: ODIIUCYXNPOCQF-KRWDZBQOSA-N
• XLogP: 3.59
• TPSA: 127.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (CID 71748046) is 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccccc2-c2ccc(F)nc2)C1.

What is the InChIKey of 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?

The InChIKey is ODIIUCYXNPOCQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22ClFN4O5S/c26-16-6-7-20-19(11-16)24(23(30-20)25(28)32)37(33,34)31-9-10-35-17(13-31)14-36-21-4-2-1-3-18(21)15-5-8-22(27)29-12-15/h1-8,11-12,17,30H,9-10,13-14H2,(H2,28,32)/t17-/m0/s1.

What are the key properties of 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?

5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide has a molecular weight of 544.99 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 71748046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).