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

C28H30F2N2O4 — CID 24762649

IUPACN-[2-tert-butyl-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)ccc2n1C1CCOCC1
InChIInChI=1S/C28H30F2N2O4/c1-26(2,3)24-15-17-14-19(5-6-21(17)32(24)20-8-12-34-13-9-20)31-25(33)27(10-11-27)18-4-7-22-23(16-18)36-28(29,30)35-22/h4-7,14-16,20H,8-13H2,1-3H3,(H,31,33)
InChIKeyUKBPDEIMFMSQFR-UHFFFAOYSA-N
MW496.55 g/mol
LogP6.28
Rot. Bonds4

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

N-[2-tert-butyl-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 24762649) has the molecular formula C28H30F2N2O4 and a molecular weight of 496.55 g/mol. Its IUPAC name is N-[2-tert-butyl-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-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID24762649
Molecular FormulaC28H30F2N2O4
Molecular Weight496.55 g/mol
Exact Mass496.22
IUPAC NameN-[2-tert-butyl-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)ccc2n1C1CCOCC1
InChIInChI=1S/C28H30F2N2O4/c1-26(2,3)24-15-17-14-19(5-6-21(17)32(24)20-8-12-34-13-9-20)31-25(33)27(10-11-27)18-4-7-22-23(16-18)36-28(29,30)35-22/h4-7,14-16,20H,8-13H2,1-3H3,(H,31,33)
InChIKeyUKBPDEIMFMSQFR-UHFFFAOYSA-N
XLogP6.28
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 56.28
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-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-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 24762649) is N-[2-tert-butyl-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-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-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)ccc2n1C1CCOCC1.
What is the InChIKey of N-[2-tert-butyl-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is UKBPDEIMFMSQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O4/c1-26(2,3)24-15-17-14-19(5-6-21(17)32(24)20-8-12-34-13-9-20)31-25(33)27(10-11-27)18-4-7-22-23(16-18)36-28(29,30)35-22/h4-7,14-16,20H,8-13H2,1-3H3,(H,31,33).
What are the key properties of N-[2-tert-butyl-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[2-tert-butyl-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 6.28, 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-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24762649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).