5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole

C53H36F12N2O — CID 158348653

IUPAC5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole
SMILESCCCn1ccc2c(-c3ccc(-c4cc(F)c(F)c(F)c4)cc3)cccc21.CCCn1ccc2c(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)ccc21
InChIInChI=1S/C30H18F9NO.C23H18F3N/c1-2-8-40-9-7-20-26(40)6-5-19(28(20)36)16-10-22(32)27(23(33)11-16)30(38,39)41-17-3-4-18(21(31)14-17)15-12-24(34)29(37)25(35)13-15;1-2-11-27-12-10-19-18(4-3-5-22(19)27)16-8-6-15(7-9-16)17-13-20(24)23(26)21(25)14-17/h3-7,9-14H,2,8H2,1H3;3-10,12-14H,2,11H2,1H3
InChIKeyGSAWPIVUJNECIP-UHFFFAOYSA-N
MW944.86 g/mol
LogP16.29
Rot. Bonds11

About 5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole

5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole (PubChem CID 158348653) has the molecular formula C53H36F12N2O and a molecular weight of 944.86 g/mol. Its IUPAC name is 5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole.

Molecular Properties

Compound Name5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole
PubChem CID158348653
Molecular FormulaC53H36F12N2O
Molecular Weight944.86 g/mol
Exact Mass944.26
IUPAC Name5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole
SMILESCCCn1ccc2c(-c3ccc(-c4cc(F)c(F)c(F)c4)cc3)cccc21.CCCn1ccc2c(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)ccc21
InChIInChI=1S/C30H18F9NO.C23H18F3N/c1-2-8-40-9-7-20-26(40)6-5-19(28(20)36)16-10-22(32)27(23(33)11-16)30(38,39)41-17-3-4-18(21(31)14-17)15-12-24(34)29(37)25(35)13-15;1-2-11-27-12-10-19-18(4-3-5-22(19)27)16-8-6-15(7-9-16)17-13-20(24)23(26)21(25)14-17/h3-7,9-14H,2,8H2,1H3;3-10,12-14H,2,11H2,1H3
InChIKeyGSAWPIVUJNECIP-UHFFFAOYSA-N
XLogP16.29
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.86
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole?
The IUPAC name of 5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole (CID 158348653) is 5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole.
What is the SMILES notation for 5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole?
The canonical SMILES for 5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole is CCCn1ccc2c(-c3ccc(-c4cc(F)c(F)c(F)c4)cc3)cccc21.CCCn1ccc2c(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)ccc21.
What is the InChIKey of 5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole?
The InChIKey is GSAWPIVUJNECIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F9NO.C23H18F3N/c1-2-8-40-9-7-20-26(40)6-5-19(28(20)36)16-10-22(32)27(23(33)11-16)30(38,39)41-17-3-4-18(21(31)14-17)15-12-24(34)29(37)25(35)13-15;1-2-11-27-12-10-19-18(4-3-5-22(19)27)16-8-6-15(7-9-16)17-13-20(24)23(26)21(25)14-17/h3-7,9-14H,2,8H2,1H3;3-10,12-14H,2,11H2,1H3.
What are the key properties of 5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole?
5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole has a molecular weight of 944.86 g/mol, XLogP of 16.29, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-fluoro-1-propylindole;1-propyl-4-[4-(3,4,5-trifluorophenyl)phenyl]indole is sourced from PubChem (CID 158348653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).