3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate

C32H31Cl2F9N6O3S — CID 162160866

IUPAC3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESC.C.C.Clc1nccc(-c2c[nH]c3ccccc23)n1.FC(F)(F)Cn1cc(-c2ccnc(Cl)n2)c2ccccc21.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H9ClF3N3.C12H8ClN3.C3H2F6O3S.3CH4/c15-13-19-6-5-11(20-13)10-7-21(8-14(16,17)18)12-4-2-1-3-9(10)12;13-12-14-6-5-11(16-12)9-7-15-10-4-2-1-3-8(9)10;4-2(5,6)1-12-13(10,11)3(7,8)9;;;/h1-7H,8H2;1-7,15H;1H2;3*1H4
InChIKeyZMLQUQRBGWBPCA-UHFFFAOYSA-N
MW821.59 g/mol
LogP10.92
Rot. Bonds5

About 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate

3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate (PubChem CID 162160866) has the molecular formula C32H31Cl2F9N6O3S and a molecular weight of 821.59 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate
PubChem CID162160866
Molecular FormulaC32H31Cl2F9N6O3S
Molecular Weight821.59 g/mol
Exact Mass820.14
IUPAC Name3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESC.C.C.Clc1nccc(-c2c[nH]c3ccccc23)n1.FC(F)(F)Cn1cc(-c2ccnc(Cl)n2)c2ccccc21.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H9ClF3N3.C12H8ClN3.C3H2F6O3S.3CH4/c15-13-19-6-5-11(20-13)10-7-21(8-14(16,17)18)12-4-2-1-3-9(10)12;13-12-14-6-5-11(16-12)9-7-15-10-4-2-1-3-8(9)10;4-2(5,6)1-12-13(10,11)3(7,8)9;;;/h1-7H,8H2;1-7,15H;1H2;3*1H4
InChIKeyZMLQUQRBGWBPCA-UHFFFAOYSA-N
XLogP10.92
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.59
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 154940270
4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162667027
N-({4-[8-Amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl}methyl)methanesulfonamide
CID 16678351
N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]pyridin-2-yl]-N-methylmethanesulfonamide
CID 71277572
5-Fluoro-3-(3-(4-(4-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)propyl)-1H-indole
CID 90646507
Pyrrolopyrimidine, 13f
CID 24971384
1-(3-methylphenyl)-2-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190380
N-ethyl-4-(4-(2-phenyl-1H-indol-3-yl)pyrimidin-2-ylamino)piperidine-1-carboxamide
CID 44440236
4-(1-(2-(1H-indol-3-yl)ethyl)piperidin-3-yl)-N-(3-methoxypropyl)pyrimidin-2-amine
CID 44591318
4-(1-(2-(1H-indol-3-yl)ethyl)piperidin-3-yl)-N-(2-methoxyethyl)pyrimidin-2-amine
CID 44591319
N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine;trifluoromethanesulfonate
CID 51041254
4-[6-(1H-indol-4-yl)-1-(methylsulfonylmethyl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720883

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The IUPAC name of 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate (CID 162160866) is 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The canonical SMILES for 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate is C.C.C.Clc1nccc(-c2c[nH]c3ccccc23)n1.FC(F)(F)Cn1cc(-c2ccnc(Cl)n2)c2ccccc21.O=S(=O)(OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The InChIKey is ZMLQUQRBGWBPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3.C12H8ClN3.C3H2F6O3S.3CH4/c15-13-19-6-5-11(20-13)10-7-21(8-14(16,17)18)12-4-2-1-3-9(10)12;13-12-14-6-5-11(16-12)9-7-15-10-4-2-1-3-8(9)10;4-2(5,6)1-12-13(10,11)3(7,8)9;;;/h1-7H,8H2;1-7,15H;1H2;3*1H4.
What are the key properties of 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate?
3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate has a molecular weight of 821.59 g/mol, XLogP of 10.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 162160866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).