ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate

C25H27FN2O2 — CID 170944053

IUPACethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate
SMILESCCOC(=O)CC(C)(c1cn(C)c2ccc(F)cc12)c1cn(C)c2cc(C)ccc12
InChIInChI=1S/C25H27FN2O2/c1-6-30-24(29)13-25(3,20-14-28(5)23-11-16(2)7-9-18(20)23)21-15-27(4)22-10-8-17(26)12-19(21)22/h7-12,14-15H,6,13H2,1-5H3
InChIKeyCMPFLFZGBCTLNL-UHFFFAOYSA-N
MW406.50 g/mol
LogP5.38
Rot. Bonds5

About ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate

ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate (PubChem CID 170944053) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate
PubChem CID170944053
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Nameethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate
SMILESCCOC(=O)CC(C)(c1cn(C)c2ccc(F)cc12)c1cn(C)c2cc(C)ccc12
InChIInChI=1S/C25H27FN2O2/c1-6-30-24(29)13-25(3,20-14-28(5)23-11-16(2)7-9-18(20)23)21-15-27(4)22-10-8-17(26)12-19(21)22/h7-12,14-15H,6,13H2,1-5H3
InChIKeyCMPFLFZGBCTLNL-UHFFFAOYSA-N
XLogP5.38
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate?
The IUPAC name of ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate (CID 170944053) is ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate.
What is the SMILES notation for ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate?
The canonical SMILES for ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate is CCOC(=O)CC(C)(c1cn(C)c2ccc(F)cc12)c1cn(C)c2cc(C)ccc12.
What is the InChIKey of ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate?
The InChIKey is CMPFLFZGBCTLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-6-30-24(29)13-25(3,20-14-28(5)23-11-16(2)7-9-18(20)23)21-15-27(4)22-10-8-17(26)12-19(21)22/h7-12,14-15H,6,13H2,1-5H3.
What are the key properties of ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate?
ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate has a molecular weight of 406.50 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,6-dimethylindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)butanoate is sourced from PubChem (CID 170944053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).