5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one

C25H29ClN4O2 — CID 168998165

IUPAC5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILES[H]/N=C/c1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)ccc1NC1CCC1
InChIInChI=1S/C25H29ClN4O2/c26-18-4-6-23-21(15-18)25(24(31)29-23)8-10-30(11-9-25)12-13-32-20-5-7-22(17(14-20)16-27)28-19-2-1-3-19/h4-7,14-16,19,27-28H,1-3,8-13H2,(H,29,31)/b27-16+
InChIKeyHJEDXENKARDLPL-JVWAILMASA-N
MW452.99 g/mol
LogP4.67
Rot. Bonds7

About 5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one

5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 168998165) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID168998165
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILES[H]/N=C/c1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)ccc1NC1CCC1
InChIInChI=1S/C25H29ClN4O2/c26-18-4-6-23-21(15-18)25(24(31)29-23)8-10-30(11-9-25)12-13-32-20-5-7-22(17(14-20)16-27)28-19-2-1-3-19/h4-7,14-16,19,27-28H,1-3,8-13H2,(H,29,31)/b27-16+
InChIKeyHJEDXENKARDLPL-JVWAILMASA-N
XLogP4.67
TPSA77.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 168998165) is 5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one is [H]/N=C/c1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)ccc1NC1CCC1.
What is the InChIKey of 5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is HJEDXENKARDLPL-JVWAILMASA-N. The full InChI is InChI=1S/C25H29ClN4O2/c26-18-4-6-23-21(15-18)25(24(31)29-23)8-10-30(11-9-25)12-13-32-20-5-7-22(17(14-20)16-27)28-19-2-1-3-19/h4-7,14-16,19,27-28H,1-3,8-13H2,(H,29,31)/b27-16+.
What are the key properties of 5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 452.99 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168998165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).