1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine]

C28H39NO2 — CID 162733726

IUPAC1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine]
SMILESCOc1cc2c(cc1OC)C1(CC2)CN(c2c(C(C)C)cccc2C(C)C)C(C)(C)C1
InChIInChI=1S/C28H39NO2/c1-18(2)21-10-9-11-22(19(3)4)26(21)29-17-28(16-27(29,5)6)13-12-20-14-24(30-7)25(31-8)15-23(20)28/h9-11,14-15,18-19H,12-13,16-17H2,1-8H3
InChIKeyDIOGUGPKJPKNLZ-UHFFFAOYSA-N
MW421.63 g/mol
LogP6.82
Rot. Bonds5

About 1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine]

1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine] (PubChem CID 162733726) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine].

Molecular Properties

Compound Name1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine]
PubChem CID162733726
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine]
SMILESCOc1cc2c(cc1OC)C1(CC2)CN(c2c(C(C)C)cccc2C(C)C)C(C)(C)C1
InChIInChI=1S/C28H39NO2/c1-18(2)21-10-9-11-22(19(3)4)26(21)29-17-28(16-27(29,5)6)13-12-20-14-24(30-7)25(31-8)15-23(20)28/h9-11,14-15,18-19H,12-13,16-17H2,1-8H3
InChIKeyDIOGUGPKJPKNLZ-UHFFFAOYSA-N
XLogP6.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine]?
The IUPAC name of 1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine] (CID 162733726) is 1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine].
What is the SMILES notation for 1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine]?
The canonical SMILES for 1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine] is COc1cc2c(cc1OC)C1(CC2)CN(c2c(C(C)C)cccc2C(C)C)C(C)(C)C1.
What is the InChIKey of 1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine]?
The InChIKey is DIOGUGPKJPKNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO2/c1-18(2)21-10-9-11-22(19(3)4)26(21)29-17-28(16-27(29,5)6)13-12-20-14-24(30-7)25(31-8)15-23(20)28/h9-11,14-15,18-19H,12-13,16-17H2,1-8H3.
What are the key properties of 1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine]?
1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine] has a molecular weight of 421.63 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine] is sourced from PubChem (CID 162733726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).