1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole

C59H71F9N4O — CID 158403148

IUPAC1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole
SMILESCC(=O)N1CC2(CC2)c2ccc(C(C)(C)C)cc21.CC(C)(C)c1cc2[nH]cc(C(C)(C)C)c2cc1C(F)(F)F.CC(C)(C)c1ccc2c(C(F)(F)F)c[nH]c2c1.CC(C)(C)c1ccc2cc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C17H22F3N.C16H21NO.2C13H14F3N/c1-15(2,3)11-8-14-10(7-12(11)17(18,19)20)13(9-21-14)16(4,5)6;1-11(18)17-10-16(7-8-16)13-6-5-12(9-14(13)17)15(2,3)4;1-12(2,3)8-4-5-9-10(13(14,15)16)7-17-11(9)6-8;1-12(2,3)9-5-4-8-6-11(13(14,15)16)17-10(8)7-9/h7-9,21H,1-6H3;5-6,9H,7-8,10H2,1-4H3;2*4-7,17H,1-3H3
InChIKeyGYITWIRVVTVIMA-UHFFFAOYSA-N
MW1023.23 g/mol
LogP18.13
Rot. Bonds

About 1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole

1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole (PubChem CID 158403148) has the molecular formula C59H71F9N4O and a molecular weight of 1023.23 g/mol. Its IUPAC name is 1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole
PubChem CID158403148
Molecular FormulaC59H71F9N4O
Molecular Weight1023.23 g/mol
Exact Mass1022.55
IUPAC Name1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole
SMILESCC(=O)N1CC2(CC2)c2ccc(C(C)(C)C)cc21.CC(C)(C)c1cc2[nH]cc(C(C)(C)C)c2cc1C(F)(F)F.CC(C)(C)c1ccc2c(C(F)(F)F)c[nH]c2c1.CC(C)(C)c1ccc2cc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C17H22F3N.C16H21NO.2C13H14F3N/c1-15(2,3)11-8-14-10(7-12(11)17(18,19)20)13(9-21-14)16(4,5)6;1-11(18)17-10-16(7-8-16)13-6-5-12(9-14(13)17)15(2,3)4;1-12(2,3)8-4-5-9-10(13(14,15)16)7-17-11(9)6-8;1-12(2,3)9-5-4-8-6-11(13(14,15)16)17-10(8)7-9/h7-9,21H,1-6H3;5-6,9H,7-8,10H2,1-4H3;2*4-7,17H,1-3H3
InChIKeyGYITWIRVVTVIMA-UHFFFAOYSA-N
XLogP18.13
TPSA67.68 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.23
LogP ≤ 518.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-1-methyl-2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 9808288
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-methyl-butan-1-one
CID 44293377
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-1-methyl-2-(2-pyridin-4-yl-ethylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44321290
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-2-(3-isoquinolin-5-yl-propylamino)-1-methyl-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44380147
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-2-(3-isoquinolin-6-yl-propylamino)-1-methyl-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44380478
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-2-(2-isoquinolin-5-yl-ethylamino)-1-methyl-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44380796
1-(7-azabicyclo[2.2.1]hept-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[4-(pyridin-3-yl)butylamino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
CID 44215053
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{2-[methyl-(4-pyridin-4-yl-butyl)-amino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44215055
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44293249
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-ethyl-butan-1-one
CID 44293376
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{2-[isobutyl-(4-pyridin-4-yl-butyl)-amino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44293378
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{2-[isopropyl-(4-pyridin-4-yl-butyl)-amino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44293484

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole?
The IUPAC name of 1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole (CID 158403148) is 1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole?
The canonical SMILES for 1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole is CC(=O)N1CC2(CC2)c2ccc(C(C)(C)C)cc21.CC(C)(C)c1cc2[nH]cc(C(C)(C)C)c2cc1C(F)(F)F.CC(C)(C)c1ccc2c(C(F)(F)F)c[nH]c2c1.CC(C)(C)c1ccc2cc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole?
The InChIKey is GYITWIRVVTVIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N.C16H21NO.2C13H14F3N/c1-15(2,3)11-8-14-10(7-12(11)17(18,19)20)13(9-21-14)16(4,5)6;1-11(18)17-10-16(7-8-16)13-6-5-12(9-14(13)17)15(2,3)4;1-12(2,3)8-4-5-9-10(13(14,15)16)7-17-11(9)6-8;1-12(2,3)9-5-4-8-6-11(13(14,15)16)17-10(8)7-9/h7-9,21H,1-6H3;5-6,9H,7-8,10H2,1-4H3;2*4-7,17H,1-3H3.
What are the key properties of 1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole?
1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole has a molecular weight of 1023.23 g/mol, XLogP of 18.13, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 158403148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).