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

C26H25F2N3O4 — CID 46199241

IUPACN-[2-tert-butyl-1-(2-cyano-2-hydroxyethyl)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)ccc2n1CC(O)C#N
InChIInChI=1S/C26H25F2N3O4/c1-24(2,3)22-11-15-10-17(5-6-19(15)31(22)14-18(32)13-29)30-23(33)25(8-9-25)16-4-7-20-21(12-16)35-26(27,28)34-20/h4-7,10-12,18,32H,8-9,14H2,1-3H3,(H,30,33)
InChIKeyXTNGPYLDZHEFLU-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.82
Rot. Bonds5

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

N-[2-tert-butyl-1-(2-cyano-2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 46199241) has the molecular formula C26H25F2N3O4 and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(2-cyano-2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-(2-cyano-2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID46199241
Molecular FormulaC26H25F2N3O4
Molecular Weight481.50 g/mol
Exact Mass481.18
IUPAC NameN-[2-tert-butyl-1-(2-cyano-2-hydroxyethyl)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)ccc2n1CC(O)C#N
InChIInChI=1S/C26H25F2N3O4/c1-24(2,3)22-11-15-10-17(5-6-19(15)31(22)14-18(32)13-29)30-23(33)25(8-9-25)16-4-7-20-21(12-16)35-26(27,28)34-20/h4-7,10-12,18,32H,8-9,14H2,1-3H3,(H,30,33)
InChIKeyXTNGPYLDZHEFLU-UHFFFAOYSA-N
XLogP4.82
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 ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)-N-(1-((2R)-2,3-dihydroxypropyl)-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199646
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-Methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxaMide
CID 46199801
N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 46186925
(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199644
N-(2-tert-butyl-4-cyano-1-(2-hydroxyethyl)-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 46199645
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-6-fluoro-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 46199647
(R)-1-(benzo[d][1,3]dioxol-5-yl)-N-(2-tert-butyl-1-(2,3-dihydroxypropyl)-6-fluoro-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199804
N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 46199866
2-[2-Tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium
CID 46199870
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(6-fluoro-1,1-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-7-yl)cyclopropanecarboxamide
CID 59129480
N-[2-tert-butyl-1-[2-(dimethylamino)ethyl]-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 89681959
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 46199494

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(2-cyano-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-1-(2-cyano-2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 46199241) is N-[2-tert-butyl-1-(2-cyano-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-1-(2-cyano-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-1-(2-cyano-2-hydroxyethyl)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)ccc2n1CC(O)C#N.
What is the InChIKey of N-[2-tert-butyl-1-(2-cyano-2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is XTNGPYLDZHEFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4/c1-24(2,3)22-11-15-10-17(5-6-19(15)31(22)14-18(32)13-29)30-23(33)25(8-9-25)16-4-7-20-21(12-16)35-26(27,28)34-20/h4-7,10-12,18,32H,8-9,14H2,1-3H3,(H,30,33).
What are the key properties of N-[2-tert-butyl-1-(2-cyano-2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[2-tert-butyl-1-(2-cyano-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 4.82, 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-1-(2-cyano-2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 46199241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).