2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

C22H18Cl2N4O4S — CID 57405517

About 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (PubChem CID 57405517) has the molecular formula C22H18Cl2N4O4S and a molecular weight of 505.38 g/mol. Its IUPAC name is 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
• PubChem CID: 57405517
• Molecular Formula: C22H18Cl2N4O4S
• Molecular Weight: 505.38 g/mol
• Exact Mass: 504.04
• IUPAC Name: 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
• SMILES: COc1cc(NC(=O)C(=O)c2c(C)n(Cc3ncc(Cl)s3)c3cc(Cl)c(OC)cc23)ccn1
• InChI: InChI=1S/C22H18Cl2N4O4S/c1-11-20(21(29)22(30)27-12-4-5-25-18(6-12)32-3)13-7-16(31-2)14(23)8-15(13)28(11)10-19-26-9-17(24)33-19/h4-9H,10H2,1-3H3,(H,25,27,30)
• InChIKey: YPPGEJPFTNSXRY-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

The IUPAC name of 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (CID 57405517) is 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.

What is the SMILES notation for 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

The canonical SMILES for 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is COc1cc(NC(=O)C(=O)c2c(C)n(Cc3ncc(Cl)s3)c3cc(Cl)c(OC)cc23)ccn1.

What is the InChIKey of 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

The InChIKey is YPPGEJPFTNSXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4S/c1-11-20(21(29)22(30)27-12-4-5-25-18(6-12)32-3)13-7-16(31-2)14(23)8-15(13)28(11)10-19-26-9-17(24)33-19/h4-9H,10H2,1-3H3,(H,25,27,30).

What are the key properties of 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide has a molecular weight of 505.38 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is sourced from PubChem (CID 57405517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).