methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C31H27F4N3O5 — CID 86667701

IUPACmethyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc2c1CCC2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)OC
InChIInChI=1S/C31H27F4N3O5/c1-3-42-30-36-23-11-7-18(32)14-26(23)38(30)24-6-4-5-21-22(24)10-12-25(21)37(29(40)31(33,34)35)19-8-9-20-17(13-28(39)41-2)16-43-27(20)15-19/h4-9,11,14-15,17,25H,3,10,12-13,16H2,1-2H3/t17-,25?/m1/s1
InChIKeyFMLJIRCZZIFOQG-SMFUYQKNSA-N
MW597.57 g/mol
LogP6.19
Rot. Bonds7

About methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86667701) has the molecular formula C31H27F4N3O5 and a molecular weight of 597.57 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86667701
Molecular FormulaC31H27F4N3O5
Molecular Weight597.57 g/mol
Exact Mass597.19
IUPAC Namemethyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc2c1CCC2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)OC
InChIInChI=1S/C31H27F4N3O5/c1-3-42-30-36-23-11-7-18(32)14-26(23)38(30)24-6-4-5-21-22(24)10-12-25(21)37(29(40)31(33,34)35)19-8-9-20-17(13-28(39)41-2)16-43-27(20)15-19/h4-9,11,14-15,17,25H,3,10,12-13,16H2,1-2H3/t17-,25?/m1/s1
InChIKeyFMLJIRCZZIFOQG-SMFUYQKNSA-N
XLogP6.19
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86667701) is methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is CCOc1nc2ccc(F)cc2n1-c1cccc2c1CCC2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)OC.
What is the InChIKey of methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is FMLJIRCZZIFOQG-SMFUYQKNSA-N. The full InChI is InChI=1S/C31H27F4N3O5/c1-3-42-30-36-23-11-7-18(32)14-26(23)38(30)24-6-4-5-21-22(24)10-12-25(21)37(29(40)31(33,34)35)19-8-9-20-17(13-28(39)41-2)16-43-27(20)15-19/h4-9,11,14-15,17,25H,3,10,12-13,16H2,1-2H3/t17-,25?/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 597.57 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86667701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).