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

C24H24N2O4 — CID 20626155

IUPAC2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid
SMILESCc1cc2[nH]cc(C(=O)C(=O)O)c2cc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H24N2O4/c1-15-11-21-19(20(14-25-21)22(27)24(29)30)13-18(15)23(28)26-9-7-17(8-10-26)12-16-5-3-2-4-6-16/h2-6,11,13-14,17,25H,7-10,12H2,1H3,(H,29,30)
InChIKeyFJCQJKDSQOVNEI-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.84
Rot. Bonds5

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

2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid (PubChem CID 20626155) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid
PubChem CID20626155
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid
SMILESCc1cc2[nH]cc(C(=O)C(=O)O)c2cc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H24N2O4/c1-15-11-21-19(20(14-25-21)22(27)24(29)30)13-18(15)23(28)26-9-7-17(8-10-26)12-16-5-3-2-4-6-16/h2-6,11,13-14,17,25H,7-10,12H2,1H3,(H,29,30)
InChIKeyFJCQJKDSQOVNEI-UHFFFAOYSA-N
XLogP3.84
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.84
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
(4-benzylpiperidin-1-yl)-(5,6-dimethoxy-1H-indol-3-yl)methanone
CID 113206938
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid
CID 10309796
5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide
CID 21133920
(4-benzylpiperidin-1-yl)-(1H-indol-4-yl)methanone
CID 112828614
N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide
CID 71457414
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
1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 142871702
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-benzylpiperidin-1-yl)-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
CID 20918352
(4-benzylpiperidin-1-yl)-[3-(2-piperazin-1-ylethyl)-1H-indol-5-yl]methanone
CID 141125371
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid (CID 20626155) is 2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid is Cc1cc2[nH]cc(C(=O)C(=O)O)c2cc1C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid?
The InChIKey is FJCQJKDSQOVNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-15-11-21-19(20(14-25-21)22(27)24(29)30)13-18(15)23(28)26-9-7-17(8-10-26)12-16-5-3-2-4-6-16/h2-6,11,13-14,17,25H,7-10,12H2,1H3,(H,29,30).
What are the key properties of 2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid?
2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid has a molecular weight of 404.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 20626155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).