1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one

C78H94F2N4O7 — CID 161385299

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one
SMILESC#Cc1cccc2c1ccn2CC(=O)C(C)(C)C.CC(C)(C)C(=O)C1(c2ccc3c(c2)OCO3)CC1.CC(C)(C)C(=O)Cn1ccc2ccc(C(C)(F)F)cc21.Cc1ccc2c(ccn2C(C)C(=O)C(C)(C)C)c1.Cc1ccc2c(ccn2CC(=O)C(C)(C)C)c1
InChIInChI=1S/C16H19F2NO.C16H21NO.C16H17NO.C15H19NO.C15H18O3/c1-15(2,3)14(20)10-19-8-7-11-5-6-12(9-13(11)19)16(4,17)18;1-11-6-7-14-13(10-11)8-9-17(14)12(2)15(18)16(3,4)5;1-5-12-7-6-8-14-13(12)9-10-17(14)11-15(18)16(2,3)4;1-11-5-6-13-12(9-11)7-8-16(13)10-14(17)15(2,3)4;1-14(2,3)13(16)15(6-7-15)10-4-5-11-12(8-10)18-9-17-11/h5-9H,10H2,1-4H3;6-10,12H,1-5H3;1,6-10H,11H2,2-4H3;5-9H,10H2,1-4H3;4-5,8H,6-7,9H2,1-3H3
InChIKeyVSGKTTRLRIHPNZ-UHFFFAOYSA-N
MW1237.63 g/mol
LogP18.36
Rot. Bonds11

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one (PubChem CID 161385299) has the molecular formula C78H94F2N4O7 and a molecular weight of 1237.63 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one
PubChem CID161385299
Molecular FormulaC78H94F2N4O7
Molecular Weight1237.63 g/mol
Exact Mass1236.71
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one
SMILESC#Cc1cccc2c1ccn2CC(=O)C(C)(C)C.CC(C)(C)C(=O)C1(c2ccc3c(c2)OCO3)CC1.CC(C)(C)C(=O)Cn1ccc2ccc(C(C)(F)F)cc21.Cc1ccc2c(ccn2C(C)C(=O)C(C)(C)C)c1.Cc1ccc2c(ccn2CC(=O)C(C)(C)C)c1
InChIInChI=1S/C16H19F2NO.C16H21NO.C16H17NO.C15H19NO.C15H18O3/c1-15(2,3)14(20)10-19-8-7-11-5-6-12(9-13(11)19)16(4,17)18;1-11-6-7-14-13(10-11)8-9-17(14)12(2)15(18)16(3,4)5;1-5-12-7-6-8-14-13(12)9-10-17(14)11-15(18)16(2,3)4;1-11-5-6-13-12(9-11)7-8-16(13)10-14(17)15(2,3)4;1-14(2,3)13(16)15(6-7-15)10-4-5-11-12(8-10)18-9-17-11/h5-9H,10H2,1-4H3;6-10,12H,1-5H3;1,6-10H,11H2,2-4H3;5-9H,10H2,1-4H3;4-5,8H,6-7,9H2,1-3H3
InChIKeyVSGKTTRLRIHPNZ-UHFFFAOYSA-N
XLogP18.36
TPSA123.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.63
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

2,2-difluoro-4-methyl-1,3-benzodioxole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethyl-2,3-dihydroindole;1,6-dimethyl-2,3-dihydroindole;1,4-dimethylindole;4-fluoro-5-methyl-1,3-benzodioxole;4-fluoro-7-methyl-1,3-benzodioxole;7-fluoro-4-methyl-2,3-dihydro-1-benzofuran;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole;4-methyl-2,3-dihydro-1-benzofuran;5-methyl-2,3-dihydroinden-1-one;6-methyl-2,3-dihydro-1H-indole;4-methyl-1H-indole;6-methyl-1H-indole;5-methyl-2-methylidene-1,3-dihydroindole
CID 158002314
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2-hydroxybutyl]indol-5-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2S)-2-hydroxybutyl]-6-methylindol-5-yl]ethanone;2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(3-methoxyphenyl)cyclopropyl]ethanone;2-[2-tert-butyl-1-(2-hydroxyethyl)-6-methylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-(2-tert-butyl-1H-indol-5-yl)-1-[1-(4-methoxyphenyl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone
CID 159172678
Sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide
CID 159567013
Sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterio(fluoro)methane;cyanide
CID 160067666
1-[5-[2-[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-3-hydroxypropan-2-one;1-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-1-yl]-3-phenylmethoxypropan-2-one
CID 161985571
2-(1,3-Benzodioxol-5-yl)-1-[4-[[1-[3-(dimethylamino)propyl]indol-5-yl]amino]phenyl]ethanone;1-[4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]phenyl]-2-(4-fluorophenyl)ethanone;1-[4-[[1-[3-(dimethylamino)propyl]indol-5-yl]amino]phenyl]-2-(3-fluorophenyl)ethanone;1-[4-[[1-[3-(dimethylamino)propyl]indol-5-yl]amino]phenyl]-2-(3-methoxyphenyl)ethanone
CID 157993458
CID 158059528
CID 158059528
CID 158059536
CID 158059536
CID 158059544
CID 158059544
CID 158059552
CID 158059552
CID 158059560
CID 158059560
CID 158059568
CID 158059568

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one (CID 161385299) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one is C#Cc1cccc2c1ccn2CC(=O)C(C)(C)C.CC(C)(C)C(=O)C1(c2ccc3c(c2)OCO3)CC1.CC(C)(C)C(=O)Cn1ccc2ccc(C(C)(F)F)cc21.Cc1ccc2c(ccn2C(C)C(=O)C(C)(C)C)c1.Cc1ccc2c(ccn2CC(=O)C(C)(C)C)c1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one?
The InChIKey is VSGKTTRLRIHPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO.C16H21NO.C16H17NO.C15H19NO.C15H18O3/c1-15(2,3)14(20)10-19-8-7-11-5-6-12(9-13(11)19)16(4,17)18;1-11-6-7-14-13(10-11)8-9-17(14)12(2)15(18)16(3,4)5;1-5-12-7-6-8-14-13(12)9-10-17(14)11-15(18)16(2,3)4;1-11-5-6-13-12(9-11)7-8-16(13)10-14(17)15(2,3)4;1-14(2,3)13(16)15(6-7-15)10-4-5-11-12(8-10)18-9-17-11/h5-9H,10H2,1-4H3;6-10,12H,1-5H3;1,6-10H,11H2,2-4H3;5-9H,10H2,1-4H3;4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one has a molecular weight of 1237.63 g/mol, XLogP of 18.36, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,2-dimethylpropan-1-one;1-[6-(1,1-difluoroethyl)indol-1-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-(5-methylindol-1-yl)butan-2-one;2,2-dimethyl-4-(5-methylindol-1-yl)pentan-3-one;1-(4-ethynylindol-1-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 161385299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).