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

C24H23FN2O4 — CID 10127085

IUPAC2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid
SMILESCc1[nH]c2ccc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2c1C(=O)C(=O)O
InChIInChI=1S/C24H23FN2O4/c1-14-21(22(28)24(30)31)19-13-17(4-7-20(19)26-14)23(29)27-10-8-16(9-11-27)12-15-2-5-18(25)6-3-15/h2-7,13,16,26H,8-12H2,1H3,(H,30,31)
InChIKeyTYBGCHGWHCTPFY-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.98
Rot. Bonds5

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

2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid (PubChem CID 10127085) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid
PubChem CID10127085
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid
SMILESCc1[nH]c2ccc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2c1C(=O)C(=O)O
InChIInChI=1S/C24H23FN2O4/c1-14-21(22(28)24(30)31)19-13-17(4-7-20(19)26-14)23(29)27-10-8-16(9-11-27)12-15-2-5-18(25)6-3-15/h2-7,13,16,26H,8-12H2,1H3,(H,30,31)
InChIKeyTYBGCHGWHCTPFY-UHFFFAOYSA-N
XLogP3.98
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid
CID 10309796
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione
CID 138530082
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
CID 62046658
(6-amino-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 70706949
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
ethane;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide
CID 142143043
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70786561
2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid
CID 20626155
1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione
CID 23526753
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone
CID 59105220

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid (CID 10127085) is 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid is Cc1[nH]c2ccc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2c1C(=O)C(=O)O.
What is the InChIKey of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid?
The InChIKey is TYBGCHGWHCTPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-14-21(22(28)24(30)31)19-13-17(4-7-20(19)26-14)23(29)27-10-8-16(9-11-27)12-15-2-5-18(25)6-3-15/h2-7,13,16,26H,8-12H2,1H3,(H,30,31).
What are the key properties of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid?
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid has a molecular weight of 422.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 10127085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).