N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C28H29F3N2O4 — CID 59129160

IUPACN-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C1CCOCC1
InChIInChI=1S/C28H29F3N2O4/c1-26(2,3)24-13-16-12-20(19(29)15-21(16)33(24)18-6-10-35-11-7-18)32-25(34)27(8-9-27)17-4-5-22-23(14-17)37-28(30,31)36-22/h4-5,12-15,18H,6-11H2,1-3H3,(H,32,34)
InChIKeyXQGWFNDIMVNWIL-UHFFFAOYSA-N
MW514.54 g/mol
LogP6.42
Rot. Bonds4

About N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59129160) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59129160
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC NameN-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C1CCOCC1
InChIInChI=1S/C28H29F3N2O4/c1-26(2,3)24-13-16-12-20(19(29)15-21(16)33(24)18-6-10-35-11-7-18)32-25(34)27(8-9-27)17-4-5-22-23(14-17)37-28(30,31)36-22/h4-5,12-15,18H,6-11H2,1-3H3,(H,32,34)
InChIKeyXQGWFNDIMVNWIL-UHFFFAOYSA-N
XLogP6.42
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59129160) is N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C1CCOCC1.
What is the InChIKey of N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is XQGWFNDIMVNWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-26(2,3)24-13-16-12-20(19(29)15-21(16)33(24)18-6-10-35-11-7-18)32-25(34)27(8-9-27)17-4-5-22-23(14-17)37-28(30,31)36-22/h4-5,12-15,18H,6-11H2,1-3H3,(H,32,34).
What are the key properties of N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59129160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).