ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate

C24H24F2N2O2 — CID 170944047

IUPACethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate
SMILESCCOC(=O)CC(C)(c1cn(C)c2ccc(F)cc12)c1cn(C)c2ccc(F)cc12
InChIInChI=1S/C24H24F2N2O2/c1-5-30-23(29)12-24(2,19-13-27(3)21-8-6-15(25)10-17(19)21)20-14-28(4)22-9-7-16(26)11-18(20)22/h6-11,13-14H,5,12H2,1-4H3
InChIKeyYHJUJPNSDHFLBD-UHFFFAOYSA-N
MW410.46 g/mol
LogP5.21
Rot. Bonds5

About ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate

ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate (PubChem CID 170944047) has the molecular formula C24H24F2N2O2 and a molecular weight of 410.46 g/mol. Its IUPAC name is ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate
PubChem CID170944047
Molecular FormulaC24H24F2N2O2
Molecular Weight410.46 g/mol
Exact Mass410.18
IUPAC Nameethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate
SMILESCCOC(=O)CC(C)(c1cn(C)c2ccc(F)cc12)c1cn(C)c2ccc(F)cc12
InChIInChI=1S/C24H24F2N2O2/c1-5-30-23(29)12-24(2,19-13-27(3)21-8-6-15(25)10-17(19)21)20-14-28(4)22-9-7-16(26)11-18(20)22/h6-11,13-14H,5,12H2,1-4H3
InChIKeyYHJUJPNSDHFLBD-UHFFFAOYSA-N
XLogP5.21
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate?
The IUPAC name of ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate (CID 170944047) is ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate.
What is the SMILES notation for ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate?
The canonical SMILES for ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate is CCOC(=O)CC(C)(c1cn(C)c2ccc(F)cc12)c1cn(C)c2ccc(F)cc12.
What is the InChIKey of ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate?
The InChIKey is YHJUJPNSDHFLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O2/c1-5-30-23(29)12-24(2,19-13-27(3)21-8-6-15(25)10-17(19)21)20-14-28(4)22-9-7-16(26)11-18(20)22/h6-11,13-14H,5,12H2,1-4H3.
What are the key properties of ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate?
ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate has a molecular weight of 410.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(5-fluoro-1-methylindol-3-yl)butanoate is sourced from PubChem (CID 170944047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).