N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide

C26H28F6N2OS — CID 166910872

IUPACN-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide
SMILESCC(C)(C)Cc1cn(CCNS(=O)C2CC2)c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc12
InChIInChI=1S/C26H28F6N2OS/c1-24(2,3)14-17-15-34(11-10-33-36(35)19-6-7-19)23-9-4-16(12-21(17)23)20-8-5-18(25(27,28)29)13-22(20)26(30,31)32/h4-5,8-9,12-13,15,19,33H,6-7,10-11,14H2,1-3H3
InChIKeyCZYLIYRPIMMKQT-UHFFFAOYSA-N
MW530.58 g/mol
LogP7.35
Rot. Bonds7

About N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide

N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide (PubChem CID 166910872) has the molecular formula C26H28F6N2OS and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide.

Molecular Properties

Compound NameN-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide
PubChem CID166910872
Molecular FormulaC26H28F6N2OS
Molecular Weight530.58 g/mol
Exact Mass530.18
IUPAC NameN-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide
SMILESCC(C)(C)Cc1cn(CCNS(=O)C2CC2)c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc12
InChIInChI=1S/C26H28F6N2OS/c1-24(2,3)14-17-15-34(11-10-33-36(35)19-6-7-19)23-9-4-16(12-21(17)23)20-8-5-18(25(27,28)29)13-22(20)26(30,31)32/h4-5,8-9,12-13,15,19,33H,6-7,10-11,14H2,1-3H3
InChIKeyCZYLIYRPIMMKQT-UHFFFAOYSA-N
XLogP7.35
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide
CID 166911114
2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine
CID 166911110
2-[3-(2,2-dimethylpropyl)-5-[4-fluoro-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine
CID 166912315
N-[2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfonamide
CID 166911651
N-[[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanesulfinamide
CID 168956604
1-[1-ethyl-5-(trifluoromethyl)indol-3-yl]-2-methylpropan-2-ol
CID 117120932
N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide
CID 166911445
N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide
CID 166911539
3-[1-ethyl-5-(trifluoromethyl)indol-3-yl]-N-methylpropan-1-amine
CID 117195467
5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole
CID 166911366
2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine
CID 166912317
1-(4-bromophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271329

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide?
The IUPAC name of N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide (CID 166910872) is N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide.
What is the SMILES notation for N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide?
The canonical SMILES for N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide is CC(C)(C)Cc1cn(CCNS(=O)C2CC2)c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc12.
What is the InChIKey of N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide?
The InChIKey is CZYLIYRPIMMKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2OS/c1-24(2,3)14-17-15-34(11-10-33-36(35)19-6-7-19)23-9-4-16(12-21(17)23)20-8-5-18(25(27,28)29)13-22(20)26(30,31)32/h4-5,8-9,12-13,15,19,33H,6-7,10-11,14H2,1-3H3.
What are the key properties of N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide?
N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide has a molecular weight of 530.58 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopropanesulfinamide is sourced from PubChem (CID 166910872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).