2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate

C24H25F2NO2 — CID 175398511

IUPAC2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate
SMILESCc1cc(-n2c(C(C)C)c(CCOC(=O)C3CC3)c3cc(F)ccc32)ccc1F
InChIInChI=1S/C24H25F2NO2/c1-14(2)23-19(10-11-29-24(28)16-4-5-16)20-13-17(25)6-9-22(20)27(23)18-7-8-21(26)15(3)12-18/h6-9,12-14,16H,4-5,10-11H2,1-3H3
InChIKeyJTTOMCLJHRGEBW-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.84
Rot. Bonds6

About 2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate

2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate (PubChem CID 175398511) has the molecular formula C24H25F2NO2 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate.

Molecular Properties

Compound Name2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate
PubChem CID175398511
Molecular FormulaC24H25F2NO2
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate
SMILESCc1cc(-n2c(C(C)C)c(CCOC(=O)C3CC3)c3cc(F)ccc32)ccc1F
InChIInChI=1S/C24H25F2NO2/c1-14(2)23-19(10-11-29-24(28)16-4-5-16)20-13-17(25)6-9-22(20)27(23)18-7-8-21(26)15(3)12-18/h6-9,12-14,16H,4-5,10-11H2,1-3H3
InChIKeyJTTOMCLJHRGEBW-UHFFFAOYSA-N
XLogP5.84
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate?
The IUPAC name of 2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate (CID 175398511) is 2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate.
What is the SMILES notation for 2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate?
The canonical SMILES for 2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate is Cc1cc(-n2c(C(C)C)c(CCOC(=O)C3CC3)c3cc(F)ccc32)ccc1F.
What is the InChIKey of 2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate?
The InChIKey is JTTOMCLJHRGEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO2/c1-14(2)23-19(10-11-29-24(28)16-4-5-16)20-13-17(25)6-9-22(20)27(23)18-7-8-21(26)15(3)12-18/h6-9,12-14,16H,4-5,10-11H2,1-3H3.
What are the key properties of 2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate?
2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate has a molecular weight of 397.47 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate is sourced from PubChem (CID 175398511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).