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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Related Compounds

1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997228
1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168998121
2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997797
1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 170118857
1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168996645
N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide
CID 168997772
5-amino-1'-[2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 170069560
5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168996460
5-chloro-1'-[2-[(1-methyl-2-methylidene-3,4-dihydroquinolin-6-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 170118776
5-chloro-1'-[2-[3,5-difluoro-4-(1-fluoroethyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997815
5-chloro-1'-[2-[4-(4-methyl-1,2-dihydropyridin-5-yl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 170068892
N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]phenyl]-N-propylmethanesulfonamide
CID 170118806

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).