methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate

C27H42N2O3 — CID 15982796

IUPACmethyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate
SMILESCCCCCCC(CCCC)CN1CCC2(CC1)C(=O)N(CC(=O)OC)c1ccccc12
InChIInChI=1S/C27H42N2O3/c1-4-6-8-9-13-22(12-7-5-2)20-28-18-16-27(17-19-28)23-14-10-11-15-24(23)29(26(27)31)21-25(30)32-3/h10-11,14-15,22H,4-9,12-13,16-21H2,1-3H3
InChIKeyKDJXKFTXUYAZNS-UHFFFAOYSA-N
MW442.64 g/mol
LogP5.32
Rot. Bonds12

About methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate

methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate (PubChem CID 15982796) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate
PubChem CID15982796
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Namemethyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate
SMILESCCCCCCC(CCCC)CN1CCC2(CC1)C(=O)N(CC(=O)OC)c1ccccc12
InChIInChI=1S/C27H42N2O3/c1-4-6-8-9-13-22(12-7-5-2)20-28-18-16-27(17-19-28)23-14-10-11-15-24(23)29(26(27)31)21-25(30)32-3/h10-11,14-15,22H,4-9,12-13,16-21H2,1-3H3
InChIKeyKDJXKFTXUYAZNS-UHFFFAOYSA-N
XLogP5.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate?
The IUPAC name of methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate (CID 15982796) is methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate.
What is the SMILES notation for methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate?
The canonical SMILES for methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate is CCCCCCC(CCCC)CN1CCC2(CC1)C(=O)N(CC(=O)OC)c1ccccc12.
What is the InChIKey of methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate?
The InChIKey is KDJXKFTXUYAZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-4-6-8-9-13-22(12-7-5-2)20-28-18-16-27(17-19-28)23-14-10-11-15-24(23)29(26(27)31)21-25(30)32-3/h10-11,14-15,22H,4-9,12-13,16-21H2,1-3H3.
What are the key properties of methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate?
methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate has a molecular weight of 442.64 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1'-(2-butyloctyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate is sourced from PubChem (CID 15982796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).