methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate

C24H23FN2O4 — CID 10238024

IUPACmethyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C24H23FN2O4/c1-31-24(30)22(28)20-14-26-21-7-4-17(13-19(20)21)23(29)27-10-8-16(9-11-27)12-15-2-5-18(25)6-3-15/h2-7,13-14,16,26H,8-12H2,1H3
InChIKeyLZRVUYIJERVAEH-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.76
Rot. Bonds5

About methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate

methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate (PubChem CID 10238024) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate
PubChem CID10238024
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Namemethyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C24H23FN2O4/c1-31-24(30)22(28)20-14-26-21-7-4-17(13-19(20)21)23(29)27-10-8-16(9-11-27)12-15-2-5-18(25)6-3-15/h2-7,13-14,16,26H,8-12H2,1H3
InChIKeyLZRVUYIJERVAEH-UHFFFAOYSA-N
XLogP3.76
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate (CID 10238024) is methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12.
What is the InChIKey of methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate?
The InChIKey is LZRVUYIJERVAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-31-24(30)22(28)20-14-26-21-7-4-17(13-19(20)21)23(29)27-10-8-16(9-11-27)12-15-2-5-18(25)6-3-15/h2-7,13-14,16,26H,8-12H2,1H3.
What are the key properties of methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate?
methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate has a molecular weight of 422.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 10238024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).