1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile

C21H22N4O2 — CID 168997467

IUPAC1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(CCN(CCOc3ccc(N)cc3)CC1)C(=O)N2
InChIInChI=1S/C21H22N4O2/c22-14-15-1-6-19-18(13-15)21(20(26)24-19)7-9-25(10-8-21)11-12-27-17-4-2-16(23)3-5-17/h1-6,13H,7-12,23H2,(H,24,26)
InChIKeyWOJUYNQVKMPWNN-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.51
Rot. Bonds4

About 1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile

1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile (PubChem CID 168997467) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile.

Molecular Properties

Compound Name1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
PubChem CID168997467
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(CCN(CCOc3ccc(N)cc3)CC1)C(=O)N2
InChIInChI=1S/C21H22N4O2/c22-14-15-1-6-19-18(13-15)21(20(26)24-19)7-9-25(10-8-21)11-12-27-17-4-2-16(23)3-5-17/h1-6,13H,7-12,23H2,(H,24,26)
InChIKeyWOJUYNQVKMPWNN-UHFFFAOYSA-N
XLogP2.51
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The IUPAC name of 1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile (CID 168997467) is 1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile.
What is the SMILES notation for 1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The canonical SMILES for 1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile is N#Cc1ccc2c(c1)C1(CCN(CCOc3ccc(N)cc3)CC1)C(=O)N2.
What is the InChIKey of 1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The InChIKey is WOJUYNQVKMPWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c22-14-15-1-6-19-18(13-15)21(20(26)24-19)7-9-25(10-8-21)11-12-27-17-4-2-16(23)3-5-17/h1-6,13H,7-12,23H2,(H,24,26).
What are the key properties of 1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile has a molecular weight of 362.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 168997467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).