ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate

C25H23F2NO2 — CID 66821805

IUPACethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2F)c2cc(C)ccc2N1Cc1ccccc1F
InChIInChI=1S/C25H23F2NO2/c1-3-30-25(29)24-23(18-9-5-7-11-21(18)27)19-14-16(2)12-13-22(19)28(24)15-17-8-4-6-10-20(17)26/h4-14,23-24H,3,15H2,1-2H3
InChIKeyAQHXUBYOWQVPHV-UHFFFAOYSA-N
MW407.46 g/mol
LogP5.36
Rot. Bonds5

About ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate

ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate (PubChem CID 66821805) has the molecular formula C25H23F2NO2 and a molecular weight of 407.46 g/mol. Its IUPAC name is ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate
PubChem CID66821805
Molecular FormulaC25H23F2NO2
Molecular Weight407.46 g/mol
Exact Mass407.17
IUPAC Nameethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2F)c2cc(C)ccc2N1Cc1ccccc1F
InChIInChI=1S/C25H23F2NO2/c1-3-30-25(29)24-23(18-9-5-7-11-21(18)27)19-14-16(2)12-13-22(19)28(24)15-17-8-4-6-10-20(17)26/h4-14,23-24H,3,15H2,1-2H3
InChIKeyAQHXUBYOWQVPHV-UHFFFAOYSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate (CID 66821805) is ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate is CCOC(=O)C1C(c2ccccc2F)c2cc(C)ccc2N1Cc1ccccc1F.
What is the InChIKey of ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate?
The InChIKey is AQHXUBYOWQVPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO2/c1-3-30-25(29)24-23(18-9-5-7-11-21(18)27)19-14-16(2)12-13-22(19)28(24)15-17-8-4-6-10-20(17)26/h4-14,23-24H,3,15H2,1-2H3.
What are the key properties of ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate?
ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 66821805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).