methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate

C25H26N2O4 — CID 58907997

IUPACmethyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(C(C)c4ccccc4)CC3)cc12
InChIInChI=1S/C25H26N2O4/c1-16(17-6-4-3-5-7-17)18-10-12-27(13-11-18)24(29)19-8-9-22-20(14-19)21(15-26-22)23(28)25(30)31-2/h3-9,14-16,18,26H,10-13H2,1-2H3
InChIKeyCQCMNXDXROAKCL-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.18
Rot. Bonds5

About methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate

methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate (PubChem CID 58907997) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate
PubChem CID58907997
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namemethyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(C(C)c4ccccc4)CC3)cc12
InChIInChI=1S/C25H26N2O4/c1-16(17-6-4-3-5-7-17)18-10-12-27(13-11-18)24(29)19-8-9-22-20(14-19)21(15-26-22)23(28)25(30)31-2/h3-9,14-16,18,26H,10-13H2,1-2H3
InChIKeyCQCMNXDXROAKCL-UHFFFAOYSA-N
XLogP4.18
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate (CID 58907997) is methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate is COC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(C(C)c4ccccc4)CC3)cc12.
What is the InChIKey of methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate?
The InChIKey is CQCMNXDXROAKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16(17-6-4-3-5-7-17)18-10-12-27(13-11-18)24(29)19-8-9-22-20(14-19)21(15-26-22)23(28)25(30)31-2/h3-9,14-16,18,26H,10-13H2,1-2H3.
What are the key properties of methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate?
methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate has a molecular weight of 418.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperidine-1-carbonyl]-1H-indol-3-yl]acetate is sourced from PubChem (CID 58907997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).