N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C25H26F3N3O3 — CID 59129249

IUPACN-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-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)c(F)cc2n1CCN
InChIInChI=1S/C25H26F3N3O3/c1-23(2,3)21-11-14-10-17(16(26)13-18(14)31(21)9-8-29)30-22(32)24(6-7-24)15-4-5-19-20(12-15)34-25(27,28)33-19/h4-5,10-13H,6-9,29H2,1-3H3,(H,30,32)
InChIKeyJAXOSWKMPJBKAD-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.03
Rot. Bonds5

About N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59129249) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59129249
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC NameN-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-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)c(F)cc2n1CCN
InChIInChI=1S/C25H26F3N3O3/c1-23(2,3)21-11-14-10-17(16(26)13-18(14)31(21)9-8-29)30-22(32)24(6-7-24)15-4-5-19-20(12-15)34-25(27,28)33-19/h4-5,10-13H,6-9,29H2,1-3H3,(H,30,32)
InChIKeyJAXOSWKMPJBKAD-UHFFFAOYSA-N
XLogP5.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
CID 24762646
prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate
CID 89040351
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,2-dihydroxyethyl)-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 130193821
N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 91204500
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 46199804
3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-oxopropanoic acid
CID 59129263
N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159895394
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide
CID 168958586
tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate
CID 168959885
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 160963940
N-[2-tert-butyl-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129373
2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 159960224

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59129249) is N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-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)c(F)cc2n1CCN.
What is the InChIKey of N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is JAXOSWKMPJBKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-23(2,3)21-11-14-10-17(16(26)13-18(14)31(21)9-8-29)30-22(32)24(6-7-24)15-4-5-19-20(12-15)34-25(27,28)33-19/h4-5,10-13H,6-9,29H2,1-3H3,(H,30,32).
What are the key properties of N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59129249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).