[5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate

C31H36FN3O5 — CID 23526793

About [5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate

[5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate (PubChem CID 23526793) has the molecular formula C31H36FN3O5 and a molecular weight of 549.64 g/mol. Its IUPAC name is [5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate
• PubChem CID: 23526793
• Molecular Formula: C31H36FN3O5
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.26
• IUPAC Name: [5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate
• SMILES: Cc1c(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c2cc(C(=O)C(=O)N(C)C)ccc2n1COC(=O)C(C)C
• InChI: InChI=1S/C31H36FN3O5/c1-19(2)31(39)40-18-35-20(3)27(25-17-23(8-11-26(25)35)28(36)30(38)33(4)5)29(37)34-14-12-22(13-15-34)16-21-6-9-24(32)10-7-21/h6-11,17,19,22H,12-16,18H2,1-5H3
• InChIKey: XTCVSHFYDDPIPR-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 88.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	4.61
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 [5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate?

The IUPAC name of [5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate (CID 23526793) is [5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate.

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

The canonical SMILES for [5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate is Cc1c(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c2cc(C(=O)C(=O)N(C)C)ccc2n1COC(=O)C(C)C.

What is the InChIKey of [5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate?

The InChIKey is XTCVSHFYDDPIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O5/c1-19(2)31(39)40-18-35-20(3)27(25-17-23(8-11-26(25)35)28(36)30(38)33(4)5)29(37)34-14-12-22(13-15-34)16-21-6-9-24(32)10-7-21/h6-11,17,19,22H,12-16,18H2,1-5H3.

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

[5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate has a molecular weight of 549.64 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylindol-1-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 23526793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).