ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate

C33H32F5NO3 — CID 152794796

IUPACethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(C(CCC(C)(F)F)n2ccc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C33H32F5NO3/c1-3-42-31(41)6-4-5-30(40)24-9-7-23(8-10-24)29(17-19-32(2,34)35)39-20-18-26-21-25(13-16-28(26)39)22-11-14-27(15-12-22)33(36,37)38/h7-16,18,20-21,29H,3-6,17,19H2,1-2H3
InChIKeySLCKKISROSKXGY-UHFFFAOYSA-N
MW585.61 g/mol
LogP9.27
Rot. Bonds12

About ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate

ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate (PubChem CID 152794796) has the molecular formula C33H32F5NO3 and a molecular weight of 585.61 g/mol. Its IUPAC name is ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate
PubChem CID152794796
Molecular FormulaC33H32F5NO3
Molecular Weight585.61 g/mol
Exact Mass585.23
IUPAC Nameethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(C(CCC(C)(F)F)n2ccc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C33H32F5NO3/c1-3-42-31(41)6-4-5-30(40)24-9-7-23(8-10-24)29(17-19-32(2,34)35)39-20-18-26-21-25(13-16-28(26)39)22-11-14-27(15-12-22)33(36,37)38/h7-16,18,20-21,29H,3-6,17,19H2,1-2H3
InChIKeySLCKKISROSKXGY-UHFFFAOYSA-N
XLogP9.27
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate with MolForge

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Related Compounds

[[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate
CID 153324643
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid
CID 153324642
3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134318809
ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate
CID 134304189
2-[1-[1-[4-(trifluoromethyl)phenyl]pentyl]indol-5-yl]benzonitrile
CID 21468877
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid
CID 58279747
ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008654
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid
CID 58279712
ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate
CID 10325329

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate (CID 152794796) is ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate is CCOC(=O)CCCC(=O)c1ccc(C(CCC(C)(F)F)n2ccc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate?
The InChIKey is SLCKKISROSKXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F5NO3/c1-3-42-31(41)6-4-5-30(40)24-9-7-23(8-10-24)29(17-19-32(2,34)35)39-20-18-26-21-25(13-16-28(26)39)22-11-14-27(15-12-22)33(36,37)38/h7-16,18,20-21,29H,3-6,17,19H2,1-2H3.
What are the key properties of ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate?
ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate has a molecular weight of 585.61 g/mol, XLogP of 9.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate is sourced from PubChem (CID 152794796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).