N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide

C41H44F3N3O9S — CID 87458723

IUPACN-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(OC(OC)c2ccccc2)(c2ccc(OC)cc2)C2OC(n3cc(CCCNC(=O)C(F)(F)F)c4cc(NS(C)(=O)=O)ccc43)CC2O)cc1
InChIInChI=1S/C41H44F3N3O9S/c1-52-31-17-12-28(13-18-31)40(29-14-19-32(53-2)20-15-29,56-38(54-3)26-9-6-5-7-10-26)37-35(48)24-36(55-37)47-25-27(11-8-22-45-39(49)41(42,43)44)33-23-30(16-21-34(33)47)46-57(4,50)51/h5-7,9-10,12-21,23,25,35-38,46,48H,8,11,22,24H2,1-4H3,(H,45,49)
InChIKeyQJSUZUXHFLDVIH-UHFFFAOYSA-N
MW811.88 g/mol
LogP6.60
Rot. Bonds16

About N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide

N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 87458723) has the molecular formula C41H44F3N3O9S and a molecular weight of 811.88 g/mol. Its IUPAC name is N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide
PubChem CID87458723
Molecular FormulaC41H44F3N3O9S
Molecular Weight811.88 g/mol
Exact Mass811.28
IUPAC NameN-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(OC(OC)c2ccccc2)(c2ccc(OC)cc2)C2OC(n3cc(CCCNC(=O)C(F)(F)F)c4cc(NS(C)(=O)=O)ccc43)CC2O)cc1
InChIInChI=1S/C41H44F3N3O9S/c1-52-31-17-12-28(13-18-31)40(29-14-19-32(53-2)20-15-29,56-38(54-3)26-9-6-5-7-10-26)37-35(48)24-36(55-37)47-25-27(11-8-22-45-39(49)41(42,43)44)33-23-30(16-21-34(33)47)46-57(4,50)51/h5-7,9-10,12-21,23,25,35-38,46,48H,8,11,22,24H2,1-4H3,(H,45,49)
InChIKeyQJSUZUXHFLDVIH-UHFFFAOYSA-N
XLogP6.60
TPSA146.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.88
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide (CID 87458723) is N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC(OC)c2ccccc2)(c2ccc(OC)cc2)C2OC(n3cc(CCCNC(=O)C(F)(F)F)c4cc(NS(C)(=O)=O)ccc43)CC2O)cc1.
What is the InChIKey of N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is QJSUZUXHFLDVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3N3O9S/c1-52-31-17-12-28(13-18-31)40(29-14-19-32(53-2)20-15-29,56-38(54-3)26-9-6-5-7-10-26)37-35(48)24-36(55-37)47-25-27(11-8-22-45-39(49)41(42,43)44)33-23-30(16-21-34(33)47)46-57(4,50)51/h5-7,9-10,12-21,23,25,35-38,46,48H,8,11,22,24H2,1-4H3,(H,45,49).
What are the key properties of N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 811.88 g/mol, XLogP of 6.60, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[5-[bis(4-methoxyphenyl)-[methoxy(phenyl)methoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87458723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).