2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile

C25H22F2N2O3 — CID 58183179

IUPAC2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile
SMILESCC(C)(C)c1cc2c(C#N)c(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2[nH]1
InChIInChI=1S/C25H22F2N2O3/c1-23(2,3)21-12-16-17(13-28)14(4-6-18(16)29-21)10-22(30)24(8-9-24)15-5-7-19-20(11-15)32-25(26,27)31-19/h4-7,11-12,29H,8-10H2,1-3H3
InChIKeyNDJFHUAFJAZRMA-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.50
Rot. Bonds4

About 2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile

2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile (PubChem CID 58183179) has the molecular formula C25H22F2N2O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile
PubChem CID58183179
Molecular FormulaC25H22F2N2O3
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile
SMILESCC(C)(C)c1cc2c(C#N)c(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2[nH]1
InChIInChI=1S/C25H22F2N2O3/c1-23(2,3)21-12-16-17(13-28)14(4-6-18(16)29-21)10-22(30)24(8-9-24)15-5-7-19-20(11-15)32-25(26,27)31-19/h4-7,11-12,29H,8-10H2,1-3H3
InChIKeyNDJFHUAFJAZRMA-UHFFFAOYSA-N
XLogP5.50
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 46199648
2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile
CID 11316721
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-7-fluoro-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 24762495
N-(2-tert-butyl-1-methylindol-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24762727
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 24762823
1-(1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-methylcyclopropyl)-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 24762900
N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24763061

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile?
The IUPAC name of 2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile (CID 58183179) is 2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile is CC(C)(C)c1cc2c(C#N)c(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2[nH]1.
What is the InChIKey of 2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile?
The InChIKey is NDJFHUAFJAZRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O3/c1-23(2,3)21-12-16-17(13-28)14(4-6-18(16)29-21)10-22(30)24(8-9-24)15-5-7-19-20(11-15)32-25(26,27)31-19/h4-7,11-12,29H,8-10H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile?
2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile has a molecular weight of 436.46 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile is sourced from PubChem (CID 58183179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).