ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate

C53H55F2N3O8S — CID 171079362

IUPACethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(C(CCCCC(C)(C)CO)n2ccc(-c3cc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccc(C)cc5)c4CC(=O)OCc4ccccc4)ccc3F)n2)c1
InChIInChI=1S/C53H55F2N3O8S/c1-5-64-50(60)24-19-37-14-11-15-39(30-37)48(16-9-10-27-53(3,4)35-59)57-28-26-47(56-57)44-31-40(20-23-45(44)54)66-52-43(32-51(61)65-34-38-12-7-6-8-13-38)42-25-29-58(49(42)33-46(52)55)67(62,63)41-21-17-36(2)18-22-41/h6-8,11-15,17-18,20-23,25-26,28-31,33,48,59H,5,9-10,16,19,24,27,32,34-35H2,1-4H3
InChIKeyOGHRPQSWQRDHSF-UHFFFAOYSA-N
MW932.10 g/mol
LogP11.07
Rot. Bonds21

About ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate

ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate (PubChem CID 171079362) has the molecular formula C53H55F2N3O8S and a molecular weight of 932.10 g/mol. Its IUPAC name is ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate
PubChem CID171079362
Molecular FormulaC53H55F2N3O8S
Molecular Weight932.10 g/mol
Exact Mass931.37
IUPAC Nameethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(C(CCCCC(C)(C)CO)n2ccc(-c3cc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccc(C)cc5)c4CC(=O)OCc4ccccc4)ccc3F)n2)c1
InChIInChI=1S/C53H55F2N3O8S/c1-5-64-50(60)24-19-37-14-11-15-39(30-37)48(16-9-10-27-53(3,4)35-59)57-28-26-47(56-57)44-31-40(20-23-45(44)54)66-52-43(32-51(61)65-34-38-12-7-6-8-13-38)42-25-29-58(49(42)33-46(52)55)67(62,63)41-21-17-36(2)18-22-41/h6-8,11-15,17-18,20-23,25-26,28-31,33,48,59H,5,9-10,16,19,24,27,32,34-35H2,1-4H3
InChIKeyOGHRPQSWQRDHSF-UHFFFAOYSA-N
XLogP11.07
TPSA138.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.10
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate
CID 171078769
ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate
CID 171079463
ethyl 3-[3-[1-[3-[2-fluoro-5-[1-(2-fluoro-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-5-yl]oxyphenyl]pyrazol-1-yl]ethyl]phenyl]propanoate
CID 171781372
methyl 6-(3-bromophenyl)-6-[3-[2-fluoro-5-[6-fluoro-1-iodosulfanyl-4-(2-oxoethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-2,2-dimethylhexanoate
CID 171078541
1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol
CID 171076220
benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
CID 171077411
methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate
CID 176798944
methyl 3-[4-[[2-[2-fluoro-5-[6-fluoro-4-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1H-imidazol-5-yl]methyl]-1,3-thiazol-2-yl]propanoate
CID 167505348
3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid
CID 167504761
ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate
CID 171079742
7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid
CID 171076591
(E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one
CID 171079209

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate (CID 171079362) is ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate is CCOC(=O)CCc1cccc(C(CCCCC(C)(C)CO)n2ccc(-c3cc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccc(C)cc5)c4CC(=O)OCc4ccccc4)ccc3F)n2)c1.
What is the InChIKey of ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate?
The InChIKey is OGHRPQSWQRDHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55F2N3O8S/c1-5-64-50(60)24-19-37-14-11-15-39(30-37)48(16-9-10-27-53(3,4)35-59)57-28-26-47(56-57)44-31-40(20-23-45(44)54)66-52-43(32-51(61)65-34-38-12-7-6-8-13-38)42-25-29-58(49(42)33-46(52)55)67(62,63)41-21-17-36(2)18-22-41/h6-8,11-15,17-18,20-23,25-26,28-31,33,48,59H,5,9-10,16,19,24,27,32,34-35H2,1-4H3.
What are the key properties of ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate?
ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate has a molecular weight of 932.10 g/mol, XLogP of 11.07, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-oxo-2-phenylmethoxyethyl)indol-5-yl]oxyphenyl]pyrazol-1-yl]-7-hydroxy-6,6-dimethylheptyl]phenyl]propanoate is sourced from PubChem (CID 171079362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).