3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide

C28H26ClN5O5S — CID 142943446

About 3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide

3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide (PubChem CID 142943446) has the molecular formula C28H26ClN5O5S and a molecular weight of 580.07 g/mol. Its IUPAC name is 3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide
• PubChem CID: 142943446
• Molecular Formula: C28H26ClN5O5S
• Molecular Weight: 580.07 g/mol
• Exact Mass: 579.13
• IUPAC Name: 3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide
• SMILES: CS(=O)(=O)N1CC[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)C(/C=N/C(=O)c2ccc3c(Cl)c[nH]c3c2)C1
• InChI: InChI=1S/C28H26ClN5O5S/c1-40(38,39)33-13-11-24(32-28(37)18-5-8-21(9-6-18)34-12-3-2-4-26(34)35)20(17-33)15-31-27(36)19-7-10-22-23(29)16-30-25(22)14-19/h2-10,12,14-16,20,24,30H,11,13,17H2,1H3,(H,32,37)/b31-15+/t20?,24-/m0/s1
• InChIKey: BUJGUDFKGMCASJ-BNSMAGSQSA-N
• XLogP: 3.26
• TPSA: 133.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.07
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide?

The IUPAC name of 3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide (CID 142943446) is 3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide.

What is the SMILES notation for 3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide?

The canonical SMILES for 3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide is CS(=O)(=O)N1CC[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)C(/C=N/C(=O)c2ccc3c(Cl)c[nH]c3c2)C1.

What is the InChIKey of 3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide?

The InChIKey is BUJGUDFKGMCASJ-BNSMAGSQSA-N. The full InChI is InChI=1S/C28H26ClN5O5S/c1-40(38,39)33-13-11-24(32-28(37)18-5-8-21(9-6-18)34-12-3-2-4-26(34)35)20(17-33)15-31-27(36)19-7-10-22-23(29)16-30-25(22)14-19/h2-10,12,14-16,20,24,30H,11,13,17H2,1H3,(H,32,37)/b31-15+/t20?,24-/m0/s1.

What are the key properties of 3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide?

3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide has a molecular weight of 580.07 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[(4S)-1-methylsulfonyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]methylidene]-1H-indole-6-carboxamide is sourced from PubChem (CID 142943446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).