carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol

C34H29F6NO4 — CID 158023663

IUPACcarbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
SMILESCc1ccccc1-c1cc(C2(Cc3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)ccc1C.O=C=O
InChIInChI=1S/C33H29F6NO2.CO2/c1-21-8-3-4-11-26(21)27-17-24(15-14-22(27)2)31(18-23-9-7-10-25(16-23)42-33(37,38)39)20-40(19-30(41)32(34,35)36)29-13-6-5-12-28(29)31;2-1-3/h3-17,30,41H,18-20H2,1-2H3;/t30-,31?;/m1./s1
InChIKeyFGIXIGOFQAAGBN-AQDPCYHDSA-N
MW629.60 g/mol
LogP7.56
Rot. Bonds7

About carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol

carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol (PubChem CID 158023663) has the molecular formula C34H29F6NO4 and a molecular weight of 629.60 g/mol. Its IUPAC name is carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol.

Molecular Properties

Compound Namecarbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
PubChem CID158023663
Molecular FormulaC34H29F6NO4
Molecular Weight629.60 g/mol
Exact Mass629.20
IUPAC Namecarbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
SMILESCc1ccccc1-c1cc(C2(Cc3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)ccc1C.O=C=O
InChIInChI=1S/C33H29F6NO2.CO2/c1-21-8-3-4-11-26(21)27-17-24(15-14-22(27)2)31(18-23-9-7-10-25(16-23)42-33(37,38)39)20-40(19-30(41)32(34,35)36)29-13-6-5-12-28(29)31;2-1-3/h3-17,30,41H,18-20H2,1-2H3;/t30-,31?;/m1./s1
InChIKeyFGIXIGOFQAAGBN-AQDPCYHDSA-N
XLogP7.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.60
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?
The IUPAC name of carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol (CID 158023663) is carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol.
What is the SMILES notation for carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?
The canonical SMILES for carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol is Cc1ccccc1-c1cc(C2(Cc3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)ccc1C.O=C=O.
What is the InChIKey of carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?
The InChIKey is FGIXIGOFQAAGBN-AQDPCYHDSA-N. The full InChI is InChI=1S/C33H29F6NO2.CO2/c1-21-8-3-4-11-26(21)27-17-24(15-14-22(27)2)31(18-23-9-7-10-25(16-23)42-33(37,38)39)20-40(19-30(41)32(34,35)36)29-13-6-5-12-28(29)31;2-1-3/h3-17,30,41H,18-20H2,1-2H3;/t30-,31?;/m1./s1.
What are the key properties of carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?
carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol has a molecular weight of 629.60 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol is sourced from PubChem (CID 158023663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).