N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C24H21F2N3O3 — CID 46199866

IUPACN-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2c(C#N)c(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2[nH]1
InChIInChI=1S/C24H21F2N3O3/c1-22(2,3)20-11-14-15(12-27)17(6-5-16(14)28-20)29-21(30)23(8-9-23)13-4-7-18-19(10-13)32-24(25,26)31-18/h4-7,10-11,28H,8-9H2,1-3H3,(H,29,30)
InChIKeyPXNLRUBWKMLYLQ-UHFFFAOYSA-N
MW437.45 g/mol
LogP5.33
Rot. Bonds3

About N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 46199866) has the molecular formula C24H21F2N3O3 and a molecular weight of 437.45 g/mol. Its IUPAC name is N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID46199866
Molecular FormulaC24H21F2N3O3
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC NameN-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2c(C#N)c(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2[nH]1
InChIInChI=1S/C24H21F2N3O3/c1-22(2,3)20-11-14-15(12-27)17(6-5-16(14)28-20)29-21(30)23(8-9-23)13-4-7-18-19(10-13)32-24(25,26)31-18/h4-7,10-11,28H,8-9H2,1-3H3,(H,29,30)
InChIKeyPXNLRUBWKMLYLQ-UHFFFAOYSA-N
XLogP5.33
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 46199866) is N-(2-tert-butyl-4-cyano-1H-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-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC(C)(C)c1cc2c(C#N)c(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2[nH]1.
What is the InChIKey of N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is PXNLRUBWKMLYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3/c1-22(2,3)20-11-14-15(12-27)17(6-5-16(14)28-20)29-21(30)23(8-9-23)13-4-7-18-19(10-13)32-24(25,26)31-18/h4-7,10-11,28H,8-9H2,1-3H3,(H,29,30).
What are the key properties of N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 46199866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).