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

C38H37F2N3O7S2 — CID 171781372

IUPACethyl 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
SMILESCCOC(=O)CCc1cccc(C(C)n2ccc(-c3cc(Oc4ccc5c(ccn5S(=O)(=O)C5(C)CC=C(S(C)(=O)=O)C=C5F)c4)ccc3F)n2)c1
InChIInChI=1S/C38H37F2N3O7S2/c1-5-49-37(44)14-9-26-7-6-8-27(21-26)25(2)42-19-17-34(41-42)32-23-30(10-12-33(32)39)50-29-11-13-35-28(22-29)16-20-43(35)52(47,48)38(3)18-15-31(24-36(38)40)51(4,45)46/h6-8,10-13,15-17,19-25H,5,9,14,18H2,1-4H3
InChIKeyDTYBBEQEQTVYDR-UHFFFAOYSA-N
MW749.86 g/mol
LogP7.66
Rot. Bonds12

About 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

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 (PubChem CID 171781372) has the molecular formula C38H37F2N3O7S2 and a molecular weight of 749.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID171781372
Molecular FormulaC38H37F2N3O7S2
Molecular Weight749.86 g/mol
Exact Mass749.20
IUPAC Nameethyl 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
SMILESCCOC(=O)CCc1cccc(C(C)n2ccc(-c3cc(Oc4ccc5c(ccn5S(=O)(=O)C5(C)CC=C(S(C)(=O)=O)C=C5F)c4)ccc3F)n2)c1
InChIInChI=1S/C38H37F2N3O7S2/c1-5-49-37(44)14-9-26-7-6-8-27(21-26)25(2)42-19-17-34(41-42)32-23-30(10-12-33(32)39)50-29-11-13-35-28(22-29)16-20-43(35)52(47,48)38(3)18-15-31(24-36(38)40)51(4,45)46/h6-8,10-13,15-17,19-25H,5,9,14,18H2,1-4H3
InChIKeyDTYBBEQEQTVYDR-UHFFFAOYSA-N
XLogP7.66
TPSA126.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.86
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 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-[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
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CID 59134593
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 10829517
ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate
CID 126585221
ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate
CID 23136377
ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate
CID 171076191
ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate
CID 23136301
ethyl 3-[5-[2-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-pyridinyl]ethoxy]indol-1-yl]-3-phenylpropanoate
CID 66819628
ethyl 3-[3-[4-(propylsulfonylamino)-1-pyridin-3-ylbutan-2-yl]phenyl]propanoate
CID 67671033
propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate
CID 174272481

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCc1cccc(C(C)n2ccc(-c3cc(Oc4ccc5c(ccn5S(=O)(=O)C5(C)CC=C(S(C)(=O)=O)C=C5F)c4)ccc3F)n2)c1.
What is the InChIKey of 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?
The InChIKey is DTYBBEQEQTVYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F2N3O7S2/c1-5-49-37(44)14-9-26-7-6-8-27(21-26)25(2)42-19-17-34(41-42)32-23-30(10-12-33(32)39)50-29-11-13-35-28(22-29)16-20-43(35)52(47,48)38(3)18-15-31(24-36(38)40)51(4,45)46/h6-8,10-13,15-17,19-25H,5,9,14,18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 749.86 g/mol, XLogP of 7.66, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171781372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).