(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate

C20H24F2N2O2 — CID 118436471

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate
SMILESCc1c(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1CC(F)F
InChIInChI=1S/C20H24F2N2O2/c1-12-19(16-5-3-4-6-17(16)24(12)11-18(21)22)20(25)26-15-9-13-7-8-14(10-15)23(13)2/h3-6,13-15,18H,7-11H2,1-2H3
InChIKeyCEFJSFMTNLOCON-UHFFFAOYSA-N
MW362.42 g/mol
LogP4.00
Rot. Bonds4

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate (PubChem CID 118436471) has the molecular formula C20H24F2N2O2 and a molecular weight of 362.42 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate
PubChem CID118436471
Molecular FormulaC20H24F2N2O2
Molecular Weight362.42 g/mol
Exact Mass362.18
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate
SMILESCc1c(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1CC(F)F
InChIInChI=1S/C20H24F2N2O2/c1-12-19(16-5-3-4-6-17(16)24(12)11-18(21)22)20(25)26-15-9-13-7-8-14(10-15)23(13)2/h3-6,13-15,18H,7-11H2,1-2H3
InChIKeyCEFJSFMTNLOCON-UHFFFAOYSA-N
XLogP4.00
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate (CID 118436471) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate is Cc1c(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1CC(F)F.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate?
The InChIKey is CEFJSFMTNLOCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O2/c1-12-19(16-5-3-4-6-17(16)24(12)11-18(21)22)20(25)26-15-9-13-7-8-14(10-15)23(13)2/h3-6,13-15,18H,7-11H2,1-2H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate is sourced from PubChem (CID 118436471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).