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

C28H42N2O3 — CID 15982938

IUPACmethyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C2(CCN(CC3CCCCCCCCCCC3)CC2)c2ccccc21
InChIInChI=1S/C28H42N2O3/c1-33-26(31)22-30-25-16-12-11-15-24(25)28(27(30)32)17-19-29(20-18-28)21-23-13-9-7-5-3-2-4-6-8-10-14-23/h11-12,15-16,23H,2-10,13-14,17-22H2,1H3
InChIKeyJVRRNLQTPGDBRY-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.46
Rot. Bonds4

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

methyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate (PubChem CID 15982938) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is methyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate
PubChem CID15982938
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Namemethyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C2(CCN(CC3CCCCCCCCCCC3)CC2)c2ccccc21
InChIInChI=1S/C28H42N2O3/c1-33-26(31)22-30-25-16-12-11-15-24(25)28(27(30)32)17-19-29(20-18-28)21-23-13-9-7-5-3-2-4-6-8-10-14-23/h11-12,15-16,23H,2-10,13-14,17-22H2,1H3
InChIKeyJVRRNLQTPGDBRY-UHFFFAOYSA-N
XLogP5.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate?
The IUPAC name of methyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate (CID 15982938) is methyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate.
What is the SMILES notation for methyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate?
The canonical SMILES for methyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate is COC(=O)CN1C(=O)C2(CCN(CC3CCCCCCCCCCC3)CC2)c2ccccc21.
What is the InChIKey of methyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate?
The InChIKey is JVRRNLQTPGDBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-33-26(31)22-30-25-16-12-11-15-24(25)28(27(30)32)17-19-29(20-18-28)21-23-13-9-7-5-3-2-4-6-8-10-14-23/h11-12,15-16,23H,2-10,13-14,17-22H2,1H3.
What are the key properties of methyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate?
methyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate has a molecular weight of 454.66 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1'-(cyclododecylmethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate is sourced from PubChem (CID 15982938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).