1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione

C24H24N2O3 — CID 138530082

IUPAC1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione
SMILESCC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C24H24N2O3/c1-16(27)23(28)21-15-25-22-8-7-19(14-20(21)22)24(29)26-11-9-18(10-12-26)13-17-5-3-2-4-6-17/h2-8,14-15,18,25H,9-13H2,1H3
InChIKeyMRQLSRUIYWPNPO-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.03
Rot. Bonds5

About 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione

1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione (PubChem CID 138530082) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione
PubChem CID138530082
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione
SMILESCC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C24H24N2O3/c1-16(27)23(28)21-15-25-22-8-7-19(14-20(21)22)24(29)26-11-9-18(10-12-26)13-17-5-3-2-4-6-17/h2-8,14-15,18,25H,9-13H2,1H3
InChIKeyMRQLSRUIYWPNPO-UHFFFAOYSA-N
XLogP4.03
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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
2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid
CID 20626155
(4-benzylpiperidin-1-yl)-[3-(2-piperazin-1-ylethyl)-1H-indol-5-yl]methanone
CID 141125371
(4-benzylpiperidin-1-yl)-(5,6-dimethoxy-1H-indol-3-yl)methanone
CID 113206938
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide
CID 71457414
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
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)-(1H-indazol-6-yl)methanone
CID 46341627
[3-[(4-benzylpiperidin-1-yl)methyl]-1H-indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 25059867
(4-benzylpiperidin-1-yl)-(1H-indol-4-yl)methanone
CID 112828614
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione?
The IUPAC name of 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione (CID 138530082) is 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione.
What is the SMILES notation for 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione?
The canonical SMILES for 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione is CC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.
What is the InChIKey of 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione?
The InChIKey is MRQLSRUIYWPNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-16(27)23(28)21-15-25-22-8-7-19(14-20(21)22)24(29)26-11-9-18(10-12-26)13-17-5-3-2-4-6-17/h2-8,14-15,18,25H,9-13H2,1H3.
What are the key properties of 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione?
1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione has a molecular weight of 388.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione is sourced from PubChem (CID 138530082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).