methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate

C25H25FN2O5 — CID 10217020

IUPACmethyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2cc(OC)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C25H25FN2O5/c1-32-22-13-21-18(20(14-27-21)23(29)25(31)33-2)12-19(22)24(30)28-9-7-16(8-10-28)11-15-3-5-17(26)6-4-15/h3-6,12-14,16,27H,7-11H2,1-2H3
InChIKeyJSJZYPNJYSKHNS-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.77
Rot. Bonds6

About methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate

methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate (PubChem CID 10217020) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate
PubChem CID10217020
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Namemethyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2cc(OC)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C25H25FN2O5/c1-32-22-13-21-18(20(14-27-21)23(29)25(31)33-2)12-19(22)24(30)28-9-7-16(8-10-28)11-15-3-5-17(26)6-4-15/h3-6,12-14,16,27H,7-11H2,1-2H3
InChIKeyJSJZYPNJYSKHNS-UHFFFAOYSA-N
XLogP3.77
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-6-methoxy-1H-indol-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate (CID 10217020) is methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2cc(OC)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12.
What is the InChIKey of methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate?
The InChIKey is JSJZYPNJYSKHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-32-22-13-21-18(20(14-27-21)23(29)25(31)33-2)12-19(22)24(30)28-9-7-16(8-10-28)11-15-3-5-17(26)6-4-15/h3-6,12-14,16,27H,7-11H2,1-2H3.
What are the key properties of methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate?
methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate has a molecular weight of 452.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 10217020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).