ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate

C25H24FNO2 — CID 70694894

IUPACethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2cn(C)c3ccccc23)c2ccc(F)cc21
InChIInChI=1S/C25H24FNO2/c1-5-29-24(28)25(2,3)22-13-16(19-11-10-18(26)14-21(19)22)12-17-15-27(4)23-9-7-6-8-20(17)23/h6-15H,5H2,1-4H3/b16-12+
InChIKeyUKWGRRKNSMEAGT-FOWTUZBSSA-N
MW389.47 g/mol
LogP5.84
Rot. Bonds4

About ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate

ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate (PubChem CID 70694894) has the molecular formula C25H24FNO2 and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate
PubChem CID70694894
Molecular FormulaC25H24FNO2
Molecular Weight389.47 g/mol
Exact Mass389.18
IUPAC Nameethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2cn(C)c3ccccc23)c2ccc(F)cc21
InChIInChI=1S/C25H24FNO2/c1-5-29-24(28)25(2,3)22-13-16(19-11-10-18(26)14-21(19)22)12-17-15-27(4)23-9-7-6-8-20(17)23/h6-15H,5H2,1-4H3/b16-12+
InChIKeyUKWGRRKNSMEAGT-FOWTUZBSSA-N
XLogP5.84
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate (CID 70694894) is ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1=C/C(=C\c2cn(C)c3ccccc23)c2ccc(F)cc21.
What is the InChIKey of ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate?
The InChIKey is UKWGRRKNSMEAGT-FOWTUZBSSA-N. The full InChI is InChI=1S/C25H24FNO2/c1-5-29-24(28)25(2,3)22-13-16(19-11-10-18(26)14-21(19)22)12-17-15-27(4)23-9-7-6-8-20(17)23/h6-15H,5H2,1-4H3/b16-12+.
What are the key properties of ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate?
ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate has a molecular weight of 389.47 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate is sourced from PubChem (CID 70694894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).