1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine]

C21H27ClN2 — CID 70959341

IUPAC1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine]
SMILESClc1ccc2c(c1)C1(CCN(CC3CC4CCC=CC43)CC1)CN2
InChIInChI=1S/C21H27ClN2/c22-17-5-6-20-19(12-17)21(14-23-20)7-9-24(10-8-21)13-16-11-15-3-1-2-4-18(15)16/h2,4-6,12,15-16,18,23H,1,3,7-11,13-14H2
InChIKeyABZGXHRCRMCQEN-UHFFFAOYSA-N
MW342.91 g/mol
LogP4.70
Rot. Bonds2

About 1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine]

1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine] (PubChem CID 70959341) has the molecular formula C21H27ClN2 and a molecular weight of 342.91 g/mol. Its IUPAC name is 1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine].

Molecular Properties

Compound Name1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine]
PubChem CID70959341
Molecular FormulaC21H27ClN2
Molecular Weight342.91 g/mol
Exact Mass342.19
IUPAC Name1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine]
SMILESClc1ccc2c(c1)C1(CCN(CC3CC4CCC=CC43)CC1)CN2
InChIInChI=1S/C21H27ClN2/c22-17-5-6-20-19(12-17)21(14-23-20)7-9-24(10-8-21)13-16-11-15-3-1-2-4-18(15)16/h2,4-6,12,15-16,18,23H,1,3,7-11,13-14H2
InChIKeyABZGXHRCRMCQEN-UHFFFAOYSA-N
XLogP4.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine]?
The IUPAC name of 1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine] (CID 70959341) is 1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine].
What is the SMILES notation for 1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine]?
The canonical SMILES for 1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine] is Clc1ccc2c(c1)C1(CCN(CC3CC4CCC=CC43)CC1)CN2.
What is the InChIKey of 1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine]?
The InChIKey is ABZGXHRCRMCQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2/c22-17-5-6-20-19(12-17)21(14-23-20)7-9-24(10-8-21)13-16-11-15-3-1-2-4-18(15)16/h2,4-6,12,15-16,18,23H,1,3,7-11,13-14H2.
What are the key properties of 1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine]?
1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine] has a molecular weight of 342.91 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(7-bicyclo[4.2.0]oct-4-enylmethyl)-5-chlorospiro[1,2-dihydroindole-3,4'-piperidine] is sourced from PubChem (CID 70959341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).