6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole

C43H50F9N3 — CID 158231603

IUPAC6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole
SMILESCC(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.2C13H14F3N/c1-15(2,3)11-8-14-10(7-12(11)17(18,19)20)13(9-21-14)16(4,5)6;1-12(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;2*4-7,17H,1-3H3
InChIKeyGELGBKBPUFVMAY-UHFFFAOYSA-N
MW779.88 g/mol
LogP14.75
Rot. Bonds

About 6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole

6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole (PubChem CID 158231603) has the molecular formula C43H50F9N3 and a molecular weight of 779.88 g/mol. Its IUPAC name is 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 Name6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole
PubChem CID158231603
Molecular FormulaC43H50F9N3
Molecular Weight779.88 g/mol
Exact Mass779.39
IUPAC Name6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole
SMILESCC(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.2C13H14F3N/c1-15(2,3)11-8-14-10(7-12(11)17(18,19)20)13(9-21-14)16(4,5)6;1-12(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;2*4-7,17H,1-3H3
InChIKeyGELGBKBPUFVMAY-UHFFFAOYSA-N
XLogP14.75
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.88
LogP ≤ 514.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Analyze 6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ellipticine
CID 3213
5-(3-butylpyrrolidin-3-yl)-1H-indole
CID 25224941
Ellipticine hydrochloride
CID 169532
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
Hapalindole H
CID 21671525
5-(3-Benzylpyrrolidin-3-YL)-1H-indole (structural mix)
CID 44230732
5-(3-benzylpyrrolidin-3-yl)-1-methyl-1H-indole
CID 44230733
Hapalindole J
CID 21761739
5,11-Didemethylellipticine
CID 97666
(-)-Hapalindole U
CID 16069589
5-(3-(4-fluorobenzyl)pyrrolidin-3-yl)-1H-indole
CID 44230874
5-[4-(Pyridin-4-ylmethyl)phenyl]-1H-indole
CID 46901927

Frequently Asked Questions

What is the IUPAC name of 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 6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole (CID 158231603) is 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 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 6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole is 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 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 GELGBKBPUFVMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N.2C13H14F3N/c1-15(2,3)11-8-14-10(7-12(11)17(18,19)20)13(9-21-14)16(4,5)6;1-12(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;2*4-7,17H,1-3H3.
What are the key properties of 6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole?
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 779.88 g/mol, XLogP of 14.75, 0 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 158231603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).