ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate

C28H30FNO2 — CID 23157421

IUPACethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC2CCc3c(-c4c(C)cccc4C)cccc32)cc1F
InChIInChI=1S/C28H30FNO2/c1-4-32-27(31)16-12-20-11-13-21(17-25(20)29)30-26-15-14-22-23(26)9-6-10-24(22)28-18(2)7-5-8-19(28)3/h5-11,13,17,26,30H,4,12,14-16H2,1-3H3
InChIKeyZFTHYVAPDOFJCW-UHFFFAOYSA-N
MW431.55 g/mol
LogP6.70
Rot. Bonds7

About ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate

ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate (PubChem CID 23157421) has the molecular formula C28H30FNO2 and a molecular weight of 431.55 g/mol. Its IUPAC name is ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate
PubChem CID23157421
Molecular FormulaC28H30FNO2
Molecular Weight431.55 g/mol
Exact Mass431.23
IUPAC Nameethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC2CCc3c(-c4c(C)cccc4C)cccc32)cc1F
InChIInChI=1S/C28H30FNO2/c1-4-32-27(31)16-12-20-11-13-21(17-25(20)29)30-26-15-14-22-23(26)9-6-10-24(22)28-18(2)7-5-8-19(28)3/h5-11,13,17,26,30H,4,12,14-16H2,1-3H3
InChIKeyZFTHYVAPDOFJCW-UHFFFAOYSA-N
XLogP6.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate (CID 23157421) is ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(NC2CCc3c(-c4c(C)cccc4C)cccc32)cc1F.
What is the InChIKey of ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate?
The InChIKey is ZFTHYVAPDOFJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO2/c1-4-32-27(31)16-12-20-11-13-21(17-25(20)29)30-26-15-14-22-23(26)9-6-10-24(22)28-18(2)7-5-8-19(28)3/h5-11,13,17,26,30H,4,12,14-16H2,1-3H3.
What are the key properties of ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate?
ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate has a molecular weight of 431.55 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 23157421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).