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

C25H22Cl2N4O5S — CID 71748123

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

5-chloro-3-[(2S)-2-[[4-(2-chloro-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (PubChem CID 71748123) has the molecular formula C25H22Cl2N4O5S and a molecular weight of 561.45 g/mol. Its IUPAC name is 5-chloro-3-[(2S)-2-[[4-(2-chloro-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-[(2S)-2-[[4-(2-chloro-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
• PubChem CID: 71748123
• Molecular Formula: C25H22Cl2N4O5S
• Molecular Weight: 561.45 g/mol
• Exact Mass: 560.07
• IUPAC Name: 5-chloro-3-[(2S)-2-[[4-(2-chloro-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
• SMILES: NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccc(-c3ccnc(Cl)c3)cc2)C1
• InChI: InChI=1S/C25H22Cl2N4O5S/c26-17-3-6-21-20(12-17)24(23(30-21)25(28)32)37(33,34)31-9-10-35-19(13-31)14-36-18-4-1-15(2-5-18)16-7-8-29-22(27)11-16/h1-8,11-12,19,30H,9-10,13-14H2,(H2,28,32)/t19-/m0/s1
• InChIKey: ZEFCVMQQOISDEN-IBGZPJMESA-N
• XLogP: 4.10
• 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	561.45
LogP ≤ 5	4.10
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-[[4-(2-chloro-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-[(2S)-2-[[4-(2-chloro-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (CID 71748123) is 5-chloro-3-[(2S)-2-[[4-(2-chloro-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

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

The canonical SMILES for 5-chloro-3-[(2S)-2-[[4-(2-chloro-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccc(-c3ccnc(Cl)c3)cc2)C1.

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

The InChIKey is ZEFCVMQQOISDEN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22Cl2N4O5S/c26-17-3-6-21-20(12-17)24(23(30-21)25(28)32)37(33,34)31-9-10-35-19(13-31)14-36-18-4-1-15(2-5-18)16-7-8-29-22(27)11-16/h1-8,11-12,19,30H,9-10,13-14H2,(H2,28,32)/t19-/m0/s1.

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

5-chloro-3-[(2S)-2-[[4-(2-chloro-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide has a molecular weight of 561.45 g/mol, XLogP of 4.10, 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-[[4-(2-chloro-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 71748123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).