N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C23H22F2N2O3 — CID 24762898

IUPACN-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)n1ccc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21
InChIInChI=1S/C23H22F2N2O3/c1-21(2,3)27-11-8-14-12-16(5-6-17(14)27)26-20(28)22(9-10-22)15-4-7-18-19(13-15)30-23(24,25)29-18/h4-8,11-13H,9-10H2,1-3H3,(H,26,28)
InChIKeyGDGLKCSRZQXMMJ-UHFFFAOYSA-N
MW412.44 g/mol
LogP5.39
Rot. Bonds3

About N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 24762898) has the molecular formula C23H22F2N2O3 and a molecular weight of 412.44 g/mol. Its IUPAC name is N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID24762898
Molecular FormulaC23H22F2N2O3
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC NameN-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)n1ccc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21
InChIInChI=1S/C23H22F2N2O3/c1-21(2,3)27-11-8-14-12-16(5-6-17(14)27)26-20(28)22(9-10-22)15-4-7-18-19(13-15)30-23(24,25)29-18/h4-8,11-13H,9-10H2,1-3H3,(H,26,28)
InChIKeyGDGLKCSRZQXMMJ-UHFFFAOYSA-N
XLogP5.39
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 24762898) is N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC(C)(C)n1ccc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.
What is the InChIKey of N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is GDGLKCSRZQXMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O3/c1-21(2,3)27-11-8-14-12-16(5-6-17(14)27)26-20(28)22(9-10-22)15-4-7-18-19(13-15)30-23(24,25)29-18/h4-8,11-13H,9-10H2,1-3H3,(H,26,28).
What are the key properties of N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24762898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).