5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile

C69H54F6N6O4 — CID 160584616

IUPAC5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESC=CCc1c[nH]c2ccccc12.C=CCc1cn(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)c2ccccc12.N#Cc1cc(Oc2ccc(-n3cc(C[C@H](O)CO)c4ccccc43)cc2)ccc1C(F)(F)F.c1ccc2[nH]ccc2c1
InChIInChI=1S/C25H19F3N2O3.C25H17F3N2O.C11H11N.C8H7N/c26-25(27,28)23-10-9-21(12-16(23)13-29)33-20-7-5-18(6-8-20)30-14-17(11-19(32)15-31)22-3-1-2-4-24(22)30;1-2-5-17-16-30(24-7-4-3-6-22(17)24)19-8-10-20(11-9-19)31-21-12-13-23(25(26,27)28)18(14-21)15-29;1-2-5-9-8-12-11-7-4-3-6-10(9)11;1-2-4-8-7(3-1)5-6-9-8/h1-10,12,14,19,31-32H,11,15H2;2-4,6-14,16H,1,5H2;2-4,6-8,12H,1,5H2;1-6,9H/t19-;;;/m0.../s1
InChIKeyRCFRAFWTTNBUIW-VLEZWVESSA-N
MW1145.22 g/mol
LogP17.32
Rot. Bonds13

About 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile

5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 160584616) has the molecular formula C69H54F6N6O4 and a molecular weight of 1145.22 g/mol. Its IUPAC name is 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID160584616
Molecular FormulaC69H54F6N6O4
Molecular Weight1145.22 g/mol
Exact Mass1144.41
IUPAC Name5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESC=CCc1c[nH]c2ccccc12.C=CCc1cn(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)c2ccccc12.N#Cc1cc(Oc2ccc(-n3cc(C[C@H](O)CO)c4ccccc43)cc2)ccc1C(F)(F)F.c1ccc2[nH]ccc2c1
InChIInChI=1S/C25H19F3N2O3.C25H17F3N2O.C11H11N.C8H7N/c26-25(27,28)23-10-9-21(12-16(23)13-29)33-20-7-5-18(6-8-20)30-14-17(11-19(32)15-31)22-3-1-2-4-24(22)30;1-2-5-17-16-30(24-7-4-3-6-22(17)24)19-8-10-20(11-9-19)31-21-12-13-23(25(26,27)28)18(14-21)15-29;1-2-5-9-8-12-11-7-4-3-6-10(9)11;1-2-4-8-7(3-1)5-6-9-8/h1-10,12,14,19,31-32H,11,15H2;2-4,6-14,16H,1,5H2;2-4,6-8,12H,1,5H2;1-6,9H/t19-;;;/m0.../s1
InChIKeyRCFRAFWTTNBUIW-VLEZWVESSA-N
XLogP17.32
TPSA147.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.22
LogP ≤ 517.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

5-{4-[3-(1,2-Dihydroxyethyl)-1H-indol-1-yl]phenoxy}-2-(trifluoromethyl)benzonitrile
CID 54765766
5-[4-[3-[(2S)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
CID 54765936
5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
CID 54766092
5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
CID 54766096
5-(4-(4-(1,2-Dihydroxyethyl)-3-((S)-2,3-dihydroxypropyl)-1H-indol-1-yl)phenoxy)-2-(trifluoromethyl)benzonitrile
CID 54767677
3-[[4-[bis(5-methoxy-1H-indol-3-yl)methyl]phenyl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole
CID 57326788
3-[[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole
CID 127035273
3-[[6-[bis(5-methoxy-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole
CID 127035571
3-[[6-[bis(5-phenylmethoxy-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-phenylmethoxy-1H-indol-3-yl)methyl]-5-phenylmethoxy-1H-indole
CID 127035684
5-(4-(4-(1,2-Dihydroxyethyl)-3-((R)-2,3-dihydroxypropyl)-1H-indol-1-yl)phenoxy)-2-(trifluoromethyl)benzonitrile
CID 54767676
5-[4-[3-(2-Amino-3-hydroxypropyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
CID 54765599
5-[4-[3-(2,3-Dihydroxypropyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
CID 54765767

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile (CID 160584616) is 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile is C=CCc1c[nH]c2ccccc12.C=CCc1cn(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)c2ccccc12.N#Cc1cc(Oc2ccc(-n3cc(C[C@H](O)CO)c4ccccc43)cc2)ccc1C(F)(F)F.c1ccc2[nH]ccc2c1.
What is the InChIKey of 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RCFRAFWTTNBUIW-VLEZWVESSA-N. The full InChI is InChI=1S/C25H19F3N2O3.C25H17F3N2O.C11H11N.C8H7N/c26-25(27,28)23-10-9-21(12-16(23)13-29)33-20-7-5-18(6-8-20)30-14-17(11-19(32)15-31)22-3-1-2-4-24(22)30;1-2-5-17-16-30(24-7-4-3-6-22(17)24)19-8-10-20(11-9-19)31-21-12-13-23(25(26,27)28)18(14-21)15-29;1-2-5-9-8-12-11-7-4-3-6-10(9)11;1-2-4-8-7(3-1)5-6-9-8/h1-10,12,14,19,31-32H,11,15H2;2-4,6-14,16H,1,5H2;2-4,6-8,12H,1,5H2;1-6,9H/t19-;;;/m0.../s1.
What are the key properties of 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile?
5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 1145.22 g/mol, XLogP of 17.32, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole;3-prop-2-enyl-1H-indole;5-[4-(3-prop-2-enylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 160584616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).