1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine

C52H47F7N6O4 — CID 162226949

IUPAC1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine
SMILESCc1cc2c(c(C)c1N)CCN2Cc1ccc(C(F)(F)F)cc1.Cc1cc2c(ccn2Cc2cc(F)cc(F)c2)c(C)c1[N+](=O)[O-].Cc1cc2c(ccn2Cc2ccc(F)c(F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H19F3N2.2C17H14F2N2O2/c1-11-9-16-15(12(2)17(11)22)7-8-23(16)10-13-3-5-14(6-4-13)18(19,20)21;1-10-5-16-15(11(2)17(10)21(22)23)3-4-20(16)9-12-6-13(18)8-14(19)7-12;1-10-7-16-13(11(2)17(10)21(22)23)5-6-20(16)9-12-3-4-14(18)15(19)8-12/h3-6,9H,7-8,10,22H2,1-2H3;2*3-8H,9H2,1-2H3
InChIKeyZUWUXGMOMYWUPK-UHFFFAOYSA-N
MW952.97 g/mol
LogP13.45
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine

1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine (PubChem CID 162226949) has the molecular formula C52H47F7N6O4 and a molecular weight of 952.97 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine
PubChem CID162226949
Molecular FormulaC52H47F7N6O4
Molecular Weight952.97 g/mol
Exact Mass952.35
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine
SMILESCc1cc2c(c(C)c1N)CCN2Cc1ccc(C(F)(F)F)cc1.Cc1cc2c(ccn2Cc2cc(F)cc(F)c2)c(C)c1[N+](=O)[O-].Cc1cc2c(ccn2Cc2ccc(F)c(F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H19F3N2.2C17H14F2N2O2/c1-11-9-16-15(12(2)17(11)22)7-8-23(16)10-13-3-5-14(6-4-13)18(19,20)21;1-10-5-16-15(11(2)17(10)21(22)23)3-4-20(16)9-12-6-13(18)8-14(19)7-12;1-10-7-16-13(11(2)17(10)21(22)23)5-6-20(16)9-12-3-4-14(18)15(19)8-12/h3-6,9H,7-8,10,22H2,1-2H3;2*3-8H,9H2,1-2H3
InChIKeyZUWUXGMOMYWUPK-UHFFFAOYSA-N
XLogP13.45
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.97
LogP ≤ 513.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine with MolForge

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Related Compounds

1-Methyl-3-[(1-methyl-5-nitroindol-3-yl)methyl]-5-nitroindole
CID 11152723
3-[[4-[bis(5-nitro-1H-indol-3-yl)methyl]phenyl]-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole
CID 137634993
1-(4-fluorophenyl)-3-[(2-methyl-1H-indol-3-yl)-(5-nitro-1H-indol-3-yl)methyl]-9H-pyrido[3,4-b]indole
CID 145959818
1-Methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole
CID 171346113
1-[[2-(Trifluoromethyl)phenyl]methyl]-6-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-6-yl]indole
CID 56851723
3,3'-((3-Nitrophenyl)methylene)bis(1-(perfluoropyridin-4-yl)-1h-indole)
CID 145864648
12,13,30,31-Tetrabutyl-3,4,21,22,39,40,43,44-octafluoro-1,6,19,24-tetrazaundecacyclo[22.12.2.22,5.26,16.220,23.010,15.027,38.028,33.034,37.09,42.019,41]tetratetraconta-2,4,7,9,11,13,15,17,20(40),21,23(39),25,27,29,31,33,35,37,41,43-icosaene
CID 168305683
5-methyl-3-[(2S)-1,1,1-trifluoro-2-(1H-indol-3-yl)-3-nitropropan-2-yl]-1H-indole
CID 168331612
1-[[3-(Trifluoromethyl)phenyl]methyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]indole
CID 56851720
9-[6-[3,6-Bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
CID 59357111
9-[6-(3,6-Difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole
CID 59357159
9-[6-[3,6-Bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-phenylpyridin-2-yl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
CID 59357194

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine (CID 162226949) is 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine is Cc1cc2c(c(C)c1N)CCN2Cc1ccc(C(F)(F)F)cc1.Cc1cc2c(ccn2Cc2cc(F)cc(F)c2)c(C)c1[N+](=O)[O-].Cc1cc2c(ccn2Cc2ccc(F)c(F)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine?
The InChIKey is ZUWUXGMOMYWUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2.2C17H14F2N2O2/c1-11-9-16-15(12(2)17(11)22)7-8-23(16)10-13-3-5-14(6-4-13)18(19,20)21;1-10-5-16-15(11(2)17(10)21(22)23)3-4-20(16)9-12-6-13(18)8-14(19)7-12;1-10-7-16-13(11(2)17(10)21(22)23)5-6-20(16)9-12-3-4-14(18)15(19)8-12/h3-6,9H,7-8,10,22H2,1-2H3;2*3-8H,9H2,1-2H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine?
1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine has a molecular weight of 952.97 g/mol, XLogP of 13.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;4,6-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine is sourced from PubChem (CID 162226949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).