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

C24H24F2N2O3 — CID 24762727

IUPACN-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21
InChIInChI=1S/C24H24F2N2O3/c1-22(2,3)20-12-14-11-16(6-7-17(14)28(20)4)27-21(29)23(9-10-23)15-5-8-18-19(13-15)31-24(25,26)30-18/h5-8,11-13H,9-10H2,1-4H3,(H,27,29)
InChIKeyKMJAGUHPIWMSNP-UHFFFAOYSA-N
MW426.46 g/mol
LogP5.47
Rot. Bonds3

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

N-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 24762727) has the molecular formula C24H24F2N2O3 and a molecular weight of 426.46 g/mol. Its IUPAC name is N-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID24762727
Molecular FormulaC24H24F2N2O3
Molecular Weight426.46 g/mol
Exact Mass426.18
IUPAC NameN-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21
InChIInChI=1S/C24H24F2N2O3/c1-22(2,3)20-12-14-11-16(6-7-17(14)28(20)4)27-21(29)23(9-10-23)15-5-8-18-19(13-15)31-24(25,26)30-18/h5-8,11-13H,9-10H2,1-4H3,(H,27,29)
InChIKeyKMJAGUHPIWMSNP-UHFFFAOYSA-N
XLogP5.47
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 24762727) is N-(2-tert-butyl-1-methylindol-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-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.
What is the InChIKey of N-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is KMJAGUHPIWMSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O3/c1-22(2,3)20-12-14-11-16(6-7-17(14)28(20)4)27-21(29)23(9-10-23)15-5-8-18-19(13-15)31-24(25,26)30-18/h5-8,11-13H,9-10H2,1-4H3,(H,27,29).
What are the key properties of N-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 426.46 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24762727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).