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

C23H21FN2O4 — CID 10309796

IUPAC2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C23H21FN2O4/c24-17-4-1-14(2-5-17)11-15-7-9-26(10-8-15)22(28)16-3-6-20-18(12-16)19(13-25-20)21(27)23(29)30/h1-6,12-13,15,25H,7-11H2,(H,29,30)
InChIKeyRRSCNIXDIBFLEL-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.67
Rot. Bonds5

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

2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid (PubChem CID 10309796) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid
PubChem CID10309796
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Name2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C23H21FN2O4/c24-17-4-1-14(2-5-17)11-15-7-9-26(10-8-15)22(28)16-3-6-20-18(12-16)19(13-25-20)21(27)23(29)30/h1-6,12-13,15,25H,7-11H2,(H,29,30)
InChIKeyRRSCNIXDIBFLEL-UHFFFAOYSA-N
XLogP3.67
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.67
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

1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione
CID 138530082
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid
CID 10127085
2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid
CID 20626155
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethane-1,2-dione
CID 20763739
(4-benzylpiperidin-1-yl)-[3-(2-piperazin-1-ylethyl)-1H-indol-5-yl]methanone
CID 141125371
(3,4-difluorophenyl)-[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methanone
CID 113086552
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
(6-amino-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 70706949
(4-benzylpiperidin-1-yl)-(5,6-dimethoxy-1H-indol-3-yl)methanone
CID 113206938
5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone
CID 159646565
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70786561

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid (CID 10309796) is 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid is O=C(O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12.
What is the InChIKey of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid?
The InChIKey is RRSCNIXDIBFLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c24-17-4-1-14(2-5-17)11-15-7-9-26(10-8-15)22(28)16-3-6-20-18(12-16)19(13-25-20)21(27)23(29)30/h1-6,12-13,15,25H,7-11H2,(H,29,30).
What are the key properties of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid?
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid has a molecular weight of 408.43 g/mol, XLogP of 3.67, 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]-1H-indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 10309796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).