ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate

C40H43F2N3O5S — CID 171076755

IUPACethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate
SMILESC=C(C)CSCc1c(Oc2ccc(F)c(-c3ncc(C(C)(CCCOC(C)=O)c4cccc(CCC(=O)OCC)c4)[nH]3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C40H43F2N3O5S/c1-6-48-37(47)14-11-27-9-7-10-28(19-27)40(5,16-8-18-49-26(4)46)36-22-44-39(45-36)31-20-29(12-13-33(31)41)50-38-32(24-51-23-25(2)3)30-15-17-43-35(30)21-34(38)42/h7,9-10,12-13,15,17,19-22,43H,2,6,8,11,14,16,18,23-24H2,1,3-5H3,(H,44,45)
InChIKeyKLHBUUKVNMDSKC-UHFFFAOYSA-N
MW715.86 g/mol
LogP9.58
Rot. Bonds17

About ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate

ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate (PubChem CID 171076755) has the molecular formula C40H43F2N3O5S and a molecular weight of 715.86 g/mol. Its IUPAC name is ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate
PubChem CID171076755
Molecular FormulaC40H43F2N3O5S
Molecular Weight715.86 g/mol
Exact Mass715.29
IUPAC Nameethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate
SMILESC=C(C)CSCc1c(Oc2ccc(F)c(-c3ncc(C(C)(CCCOC(C)=O)c4cccc(CCC(=O)OCC)c4)[nH]3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C40H43F2N3O5S/c1-6-48-37(47)14-11-27-9-7-10-28(19-27)40(5,16-8-18-49-26(4)46)36-22-44-39(45-36)31-20-29(12-13-33(31)41)50-38-32(24-51-23-25(2)3)30-15-17-43-35(30)21-34(38)42/h7,9-10,12-13,15,17,19-22,43H,2,6,8,11,14,16,18,23-24H2,1,3-5H3,(H,44,45)
InChIKeyKLHBUUKVNMDSKC-UHFFFAOYSA-N
XLogP9.58
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.86
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate with MolForge

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Related Compounds

1-amino-3-[4-[2-[5-[(4-ethyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-4-(3-methylphenyl)pentoxy]-3-methylbutan-2-ol
CID 171078969
3-[3-[2-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]propan-2-yl]phenyl]propanoic acid
CID 167505154
3-[3-[1-[2-[5-[(4-ethylsulfonyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]propanoic acid
CID 167505644
ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate
CID 171076689
7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid
CID 171079688
3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid
CID 167504399
ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate
CID 171078100
methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate
CID 171078475
2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid
CID 171077025
methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate
CID 167504816
2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid
CID 171079369
8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile
CID 171078516

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate (CID 171076755) is ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate is C=C(C)CSCc1c(Oc2ccc(F)c(-c3ncc(C(C)(CCCOC(C)=O)c4cccc(CCC(=O)OCC)c4)[nH]3)c2)c(F)cc2[nH]ccc12.
What is the InChIKey of ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate?
The InChIKey is KLHBUUKVNMDSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F2N3O5S/c1-6-48-37(47)14-11-27-9-7-10-28(19-27)40(5,16-8-18-49-26(4)46)36-22-44-39(45-36)31-20-29(12-13-33(31)41)50-38-32(24-51-23-25(2)3)30-15-17-43-35(30)21-34(38)42/h7,9-10,12-13,15,17,19-22,43H,2,6,8,11,14,16,18,23-24H2,1,3-5H3,(H,44,45).
What are the key properties of ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate?
ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate has a molecular weight of 715.86 g/mol, XLogP of 9.58, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate is sourced from PubChem (CID 171076755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).