2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H19F6NO2 — CID 11546488

IUPAC2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(O)c1cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H19F6NO2/c1-2-18(29)17-11-14-10-15(19(30,20(22,23)24)21(25,26)27)8-9-16(14)28(17)12-13-6-4-3-5-7-13/h3-11,18,29-30H,2,12H2,1H3
InChIKeyTVPQIFRGKLXWIZ-UHFFFAOYSA-N
MW431.38 g/mol
LogP5.45
Rot. Bonds5

About 2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11546488) has the molecular formula C21H19F6NO2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11546488
Molecular FormulaC21H19F6NO2
Molecular Weight431.38 g/mol
Exact Mass431.13
IUPAC Name2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(O)c1cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H19F6NO2/c1-2-18(29)17-11-14-10-15(19(30,20(22,23)24)21(25,26)27)8-9-16(14)28(17)12-13-6-4-3-5-7-13/h3-11,18,29-30H,2,12H2,1H3
InChIKeyTVPQIFRGKLXWIZ-UHFFFAOYSA-N
XLogP5.45
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

Flutroline
CID 51174
(3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol
CID 118627059
[1-(methoxymethyl)-1H-indol-2-yl](phenyl)methanol
CID 11842269
2-(1H-indol-1-yl)-1-phenylethanol
CID 11842267
[1-[[3-(Trifluoromethyl)phenyl]methyl]indol-3-yl]methanol
CID 16738801
(9-Ethylcarbazol-3-yl)-(4-methylnaphthalen-1-yl)methanol
CID 145991252
2-(1-Methyl-2-phenyl-3-indolyl)ethanol
CID 784721
[1-[(3-Methylphenyl)methyl]indol-3-yl]methanol
CID 17604207
2-(3-methyl-5-(trifluoromethyl)-1H-indol-2-yl)propan-2-ol
CID 24818822
2-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol
CID 24820076
1-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-ol
CID 25058299
1-(4-Fluoro-phenyl)-4-(5-methyl-1,3,4,5-tetrahydro-pyrido[4,3-b]indol-2-yl)-butan-1-ol
CID 44351077

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11546488) is 2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC(O)c1cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is TVPQIFRGKLXWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO2/c1-2-18(29)17-11-14-10-15(19(30,20(22,23)24)21(25,26)27)8-9-16(14)28(17)12-13-6-4-3-5-7-13/h3-11,18,29-30H,2,12H2,1H3.
What are the key properties of 2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 431.38 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-(1-hydroxypropyl)indol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11546488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).