4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline

C36H28F3N3O — CID 66914280

IUPAC4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(OCCc4cn(CCc5c[nH]c6ccccc56)c5ccccc45)c3)ccnc12
InChIInChI=1S/C36H28F3N3O/c37-36(38,39)32-12-6-11-31-28(15-18-40-35(31)32)24-7-5-8-27(21-24)43-20-17-26-23-42(34-14-4-2-10-30(26)34)19-16-25-22-41-33-13-3-1-9-29(25)33/h1-15,18,21-23,41H,16-17,19-20H2
InChIKeyRZSWGUMJRLVLGP-UHFFFAOYSA-N
MW575.63 g/mol
LogP9.22
Rot. Bonds8

About 4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline

4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 66914280) has the molecular formula C36H28F3N3O and a molecular weight of 575.63 g/mol. Its IUPAC name is 4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID66914280
Molecular FormulaC36H28F3N3O
Molecular Weight575.63 g/mol
Exact Mass575.22
IUPAC Name4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(OCCc4cn(CCc5c[nH]c6ccccc56)c5ccccc45)c3)ccnc12
InChIInChI=1S/C36H28F3N3O/c37-36(38,39)32-12-6-11-31-28(15-18-40-35(31)32)24-7-5-8-27(21-24)43-20-17-26-23-42(34-14-4-2-10-30(26)34)19-16-25-22-41-33-13-3-1-9-29(25)33/h1-15,18,21-23,41H,16-17,19-20H2
InChIKeyRZSWGUMJRLVLGP-UHFFFAOYSA-N
XLogP9.22
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline (CID 66914280) is 4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline is FC(F)(F)c1cccc2c(-c3cccc(OCCc4cn(CCc5c[nH]c6ccccc56)c5ccccc45)c3)ccnc12.
What is the InChIKey of 4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is RZSWGUMJRLVLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F3N3O/c37-36(38,39)32-12-6-11-31-28(15-18-40-35(31)32)24-7-5-8-27(21-24)43-20-17-26-23-42(34-14-4-2-10-30(26)34)19-16-25-22-41-33-13-3-1-9-29(25)33/h1-15,18,21-23,41H,16-17,19-20H2.
What are the key properties of 4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline?
4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 575.63 g/mol, XLogP of 9.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[1-[2-(1H-indol-3-yl)ethyl]indol-3-yl]ethoxy]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 66914280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).