methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate

C24H26N2O4 — CID 71148690

IUPACmethyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1CNc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc21
InChIInChI=1S/C24H26N2O4/c1-30-24(29)22(27)20-15-25-21-8-7-18(14-19(20)21)23(28)26-11-9-17(10-12-26)13-16-5-3-2-4-6-16/h2-8,14,17,20,25H,9-13,15H2,1H3
InChIKeyAILHWLFXQZQZAB-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.03
Rot. Bonds5

About methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate

methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate (PubChem CID 71148690) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate
PubChem CID71148690
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namemethyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1CNc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc21
InChIInChI=1S/C24H26N2O4/c1-30-24(29)22(27)20-15-25-21-8-7-18(14-19(20)21)23(28)26-11-9-17(10-12-26)13-16-5-3-2-4-6-16/h2-8,14,17,20,25H,9-13,15H2,1H3
InChIKeyAILHWLFXQZQZAB-UHFFFAOYSA-N
XLogP3.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
(4-benzylpiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 46341627
3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
CID 163281888
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
4-(4-benzylpiperidine-1-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045307
5-(4-benzylpiperidine-1-carbonyl)-2-chloro-N-methylbenzenesulfonamide
CID 9414275
3-(4-benzylpiperidine-1-carbonyl)-5-bromo-11H-benzo[b][1,4]benzodiazepin-6-one
CID 169097564
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
3-(4-benzylpiperidine-1-carbonyl)-N-(2-methylpropyl)benzamide
CID 109051316
1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione
CID 138530082
(4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 35510412

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate (CID 71148690) is methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate is COC(=O)C(=O)C1CNc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc21.
What is the InChIKey of methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate?
The InChIKey is AILHWLFXQZQZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-30-24(29)22(27)20-15-25-21-8-7-18(14-19(20)21)23(28)26-11-9-17(10-12-26)13-16-5-3-2-4-6-16/h2-8,14,17,20,25H,9-13,15H2,1H3.
What are the key properties of methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate?
methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate has a molecular weight of 406.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-2,3-dihydro-1H-indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 71148690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).