5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile

C27H23F3N2O5 — CID 54767676

IUPAC5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(-n3cc(C[C@@H](O)CO)c4c(C(O)CO)cccc43)cc2)ccc1C(F)(F)F
InChIInChI=1S/C27H23F3N2O5/c28-27(29,30)23-9-8-21(11-16(23)12-31)37-20-6-4-18(5-7-20)32-13-17(10-19(35)14-33)26-22(25(36)15-34)2-1-3-24(26)32/h1-9,11,13,19,25,33-36H,10,14-15H2/t19-,25?/m1/s1
InChIKeyGNUYUSPVVVZQGI-OEPVSBQMSA-N
MW512.48 g/mol
LogP4.23
Rot. Bonds8

About 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile

5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 54767676) has the molecular formula C27H23F3N2O5 and a molecular weight of 512.48 g/mol. Its IUPAC name is 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID54767676
Molecular FormulaC27H23F3N2O5
Molecular Weight512.48 g/mol
Exact Mass512.16
IUPAC Name5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(-n3cc(C[C@@H](O)CO)c4c(C(O)CO)cccc43)cc2)ccc1C(F)(F)F
InChIInChI=1S/C27H23F3N2O5/c28-27(29,30)23-9-8-21(11-16(23)12-31)37-20-6-4-18(5-7-20)32-13-17(10-19(35)14-33)26-22(25(36)15-34)2-1-3-24(26)32/h1-9,11,13,19,25,33-36H,10,14-15H2/t19-,25?/m1/s1
InChIKeyGNUYUSPVVVZQGI-OEPVSBQMSA-N
XLogP4.23
TPSA118.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (CID 54767676) is 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(Oc2ccc(-n3cc(C[C@@H](O)CO)c4c(C(O)CO)cccc43)cc2)ccc1C(F)(F)F.
What is the InChIKey of 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is GNUYUSPVVVZQGI-OEPVSBQMSA-N. The full InChI is InChI=1S/C27H23F3N2O5/c28-27(29,30)23-9-8-21(11-16(23)12-31)37-20-6-4-18(5-7-20)32-13-17(10-19(35)14-33)26-22(25(36)15-34)2-1-3-24(26)32/h1-9,11,13,19,25,33-36H,10,14-15H2/t19-,25?/m1/s1.
What are the key properties of 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 512.48 g/mol, XLogP of 4.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2R)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 54767676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).