methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate

C28H29ClFN3O5 — CID 20763812

About methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate

methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate (PubChem CID 20763812) has the molecular formula C28H29ClFN3O5 and a molecular weight of 542.01 g/mol. Its IUPAC name is methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate
• PubChem CID: 20763812
• Molecular Formula: C28H29ClFN3O5
• Molecular Weight: 542.01 g/mol
• Exact Mass: 541.18
• IUPAC Name: methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate
• SMILES: COC(=O)Cn1cc(C(=O)C(=O)N(C)C)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(Cl)cc21
• InChI: InChI=1S/C28H29ClFN3O5/c1-31(2)28(37)26(35)22-15-33(16-25(34)38-3)24-14-23(29)21(13-20(22)24)27(36)32-10-8-18(9-11-32)12-17-4-6-19(30)7-5-17/h4-7,13-15,18H,8-12,16H2,1-3H3
• InChIKey: SNIKGLLWAUCTQJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 88.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.01
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate?

The IUPAC name of methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate (CID 20763812) is methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate.

What is the SMILES notation for methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate?

The canonical SMILES for methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate is COC(=O)Cn1cc(C(=O)C(=O)N(C)C)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(Cl)cc21.

What is the InChIKey of methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate?

The InChIKey is SNIKGLLWAUCTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O5/c1-31(2)28(37)26(35)22-15-33(16-25(34)38-3)24-14-23(29)21(13-20(22)24)27(36)32-10-8-18(9-11-32)12-17-4-6-19(30)7-5-17/h4-7,13-15,18H,8-12,16H2,1-3H3.

What are the key properties of methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate?

methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate has a molecular weight of 542.01 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate is sourced from PubChem (CID 20763812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).