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

C26H25F2N3O4 — CID 46199645

IUPACN-[2-tert-butyl-4-cyano-1-(2-hydroxyethyl)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)ccc2n1CCO
InChIInChI=1S/C26H25F2N3O4/c1-24(2,3)22-13-16-17(14-29)18(5-6-19(16)31(22)10-11-32)30-23(33)25(8-9-25)15-4-7-20-21(12-15)35-26(27,28)34-20/h4-7,12-13,32H,8-11H2,1-3H3,(H,30,33)
InChIKeyXSJYHYCTTFXWEX-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.79
Rot. Bonds5

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

N-[2-tert-butyl-4-cyano-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 46199645) has the molecular formula C26H25F2N3O4 and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[2-tert-butyl-4-cyano-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-4-cyano-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID46199645
Molecular FormulaC26H25F2N3O4
Molecular Weight481.50 g/mol
Exact Mass481.18
IUPAC NameN-[2-tert-butyl-4-cyano-1-(2-hydroxyethyl)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)ccc2n1CCO
InChIInChI=1S/C26H25F2N3O4/c1-24(2,3)22-13-16-17(14-29)18(5-6-19(16)31(22)10-11-32)30-23(33)25(8-9-25)15-4-7-20-21(12-15)35-26(27,28)34-20/h4-7,12-13,32H,8-11H2,1-3H3,(H,30,33)
InChIKeyXSJYHYCTTFXWEX-UHFFFAOYSA-N
XLogP4.79
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-4-cyano-1-(2-hydroxyethyl)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-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 46199645) is N-[2-tert-butyl-4-cyano-1-(2-hydroxyethyl)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-1-(2-hydroxyethyl)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-1-(2-hydroxyethyl)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)ccc2n1CCO.
What is the InChIKey of N-[2-tert-butyl-4-cyano-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is XSJYHYCTTFXWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4/c1-24(2,3)22-13-16-17(14-29)18(5-6-19(16)31(22)10-11-32)30-23(33)25(8-9-25)15-4-7-20-21(12-15)35-26(27,28)34-20/h4-7,12-13,32H,8-11H2,1-3H3,(H,30,33).
What are the key properties of N-[2-tert-butyl-4-cyano-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[2-tert-butyl-4-cyano-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-4-cyano-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 46199645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).