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

C24H23FN2O5 — CID 10127326

IUPAC2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid
SMILESCOc1cc2[nH]cc(C(=O)C(=O)O)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H23FN2O5/c1-32-21-12-20-17(19(13-26-20)22(28)24(30)31)11-18(21)23(29)27-8-6-15(7-9-27)10-14-2-4-16(25)5-3-14/h2-5,11-13,15,26H,6-10H2,1H3,(H,30,31)
InChIKeyVXOJEOKKNLUXHD-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.68
Rot. Bonds6

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

2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid (PubChem CID 10127326) has the molecular formula C24H23FN2O5 and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid
PubChem CID10127326
Molecular FormulaC24H23FN2O5
Molecular Weight438.46 g/mol
Exact Mass438.16
IUPAC Name2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid
SMILESCOc1cc2[nH]cc(C(=O)C(=O)O)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H23FN2O5/c1-32-21-12-20-17(19(13-26-20)22(28)24(30)31)11-18(21)23(29)27-8-6-15(7-9-27)10-14-2-4-16(25)5-3-14/h2-5,11-13,15,26H,6-10H2,1H3,(H,30,31)
InChIKeyVXOJEOKKNLUXHD-UHFFFAOYSA-N
XLogP3.68
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
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 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid (CID 10127326) is 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid is COc1cc2[nH]cc(C(=O)C(=O)O)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid?
The InChIKey is VXOJEOKKNLUXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5/c1-32-21-12-20-17(19(13-26-20)22(28)24(30)31)11-18(21)23(29)27-8-6-15(7-9-27)10-14-2-4-16(25)5-3-14/h2-5,11-13,15,26H,6-10H2,1H3,(H,30,31).
What are the key properties of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid?
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid has a molecular weight of 438.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 10127326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).