6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride

C85H82ClF6N5O17S2 — CID 161418190

IUPAC6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
SMILESCCOc1ccc2c(CCC(=O)O)c[nH]c2c1.CCOc1ccc2c(CCC(=O)OC)c[nH]c2c1.CCOc1ccc2c(CCC(=O)OC)cn(S(=O)(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c2c1.CCOc1ccc2cc[nH]c2c1.O=S(=O)(Cl)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C27H24F3NO6S.C14H17NO3.C13H8ClF3O3S.C13H15NO3.C10H11NO.C8H7NO/c1-3-36-22-11-14-24-18(4-15-26(32)35-2)17-31(25(24)16-22)38(33,34)23-12-9-21(10-13-23)37-20-7-5-19(6-8-20)27(28,29)30;1-3-18-11-5-6-12-10(4-7-14(16)17-2)9-15-13(12)8-11;14-21(18,19)12-7-5-11(6-8-12)20-10-3-1-9(2-4-10)13(15,16)17;1-2-17-10-4-5-11-9(3-6-13(15)16)8-14-12(11)7-10;1-2-12-9-4-3-8-5-6-11-10(8)7-9;10-7-2-1-6-3-4-9-8(6)5-7/h5-14,16-17H,3-4,15H2,1-2H3;5-6,8-9,15H,3-4,7H2,1-2H3;1-8H;4-5,7-8,14H,2-3,6H2,1H3,(H,15,16);3-7,11H,2H2,1H3;1-5,9-10H
InChIKeyVWJITOMBWKXGIP-UHFFFAOYSA-N
MW1659.18 g/mol
LogP20.32
Rot. Bonds24

About 6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride

6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride (PubChem CID 161418190) has the molecular formula C85H82ClF6N5O17S2 and a molecular weight of 1659.18 g/mol. Its IUPAC name is 6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
PubChem CID161418190
Molecular FormulaC85H82ClF6N5O17S2
Molecular Weight1659.18 g/mol
Exact Mass1657.47
IUPAC Name6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
SMILESCCOc1ccc2c(CCC(=O)O)c[nH]c2c1.CCOc1ccc2c(CCC(=O)OC)c[nH]c2c1.CCOc1ccc2c(CCC(=O)OC)cn(S(=O)(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c2c1.CCOc1ccc2cc[nH]c2c1.O=S(=O)(Cl)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C27H24F3NO6S.C14H17NO3.C13H8ClF3O3S.C13H15NO3.C10H11NO.C8H7NO/c1-3-36-22-11-14-24-18(4-15-26(32)35-2)17-31(25(24)16-22)38(33,34)23-12-9-21(10-13-23)37-20-7-5-19(6-8-20)27(28,29)30;1-3-18-11-5-6-12-10(4-7-14(16)17-2)9-15-13(12)8-11;14-21(18,19)12-7-5-11(6-8-12)20-10-3-1-9(2-4-10)13(15,16)17;1-2-17-10-4-5-11-9(3-6-13(15)16)8-14-12(11)7-10;1-2-12-9-4-3-8-5-6-11-10(8)7-9;10-7-2-1-6-3-4-9-8(6)5-7/h5-14,16-17H,3-4,15H2,1-2H3;5-6,8-9,15H,3-4,7H2,1-2H3;1-8H;4-5,7-8,14H,2-3,6H2,1H3,(H,15,16);3-7,11H,2H2,1H3;1-5,9-10H
InChIKeyVWJITOMBWKXGIP-UHFFFAOYSA-N
XLogP20.32
TPSA301.88 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001659.18
LogP ≤ 520.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride with MolForge

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Related Compounds

3-[6-Ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid
CID 58837718
5-methoxy-1H-indole;3-(5-methoxy-1H-indol-3-yl)propanoic acid;3-[5-methoxy-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylindol-3-yl]propanoic acid;3-[5-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]indol-3-yl]propanoic acid
CID 157563083
5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl 3-(5-phenyl-1H-indol-3-yl)propanoate;bis(methyl 3-[5-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate);phenylboronic acid;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
CID 159687680
CID 157205161
CID 157205161
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 157415903
3-[5-Ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid;3-[5-methoxy-1-(3-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid;3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid;methyl 3-[5-methoxy-1-(3-phenoxyphenyl)sulfonylindol-3-yl]propanoate;methyl 3-[5-methoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoate
CID 159046909
tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride
CID 159393081
(2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 161161614
2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate
CID 161271521
3-[1-(benzenesulfonyl)-5-propan-2-yloxyindol-3-yl]propanoic acid;diethyl 2-[(5-propan-2-yloxy-1H-indol-3-yl)methyl]propanedioate;N,N-dimethyl-1-(5-propan-2-yloxy-1H-indol-3-yl)methanamine;1H-indol-5-ol;methane;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid
CID 161365429
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 161719290
3-[1-(benzenesulfonyl)-5-propan-2-yloxyindol-3-yl]propanoic acid;diethyl 2-[(5-propan-2-yloxy-1H-indol-3-yl)methyl]propanedioate;N,N-dimethyl-1-(5-propan-2-yloxy-1H-indol-3-yl)methanamine;1H-indol-5-ol;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid
CID 162200164

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride?
The IUPAC name of 6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride (CID 161418190) is 6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride.
What is the SMILES notation for 6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride?
The canonical SMILES for 6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride is CCOc1ccc2c(CCC(=O)O)c[nH]c2c1.CCOc1ccc2c(CCC(=O)OC)c[nH]c2c1.CCOc1ccc2c(CCC(=O)OC)cn(S(=O)(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c2c1.CCOc1ccc2cc[nH]c2c1.O=S(=O)(Cl)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.Oc1ccc2cc[nH]c2c1.
What is the InChIKey of 6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride?
The InChIKey is VWJITOMBWKXGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO6S.C14H17NO3.C13H8ClF3O3S.C13H15NO3.C10H11NO.C8H7NO/c1-3-36-22-11-14-24-18(4-15-26(32)35-2)17-31(25(24)16-22)38(33,34)23-12-9-21(10-13-23)37-20-7-5-19(6-8-20)27(28,29)30;1-3-18-11-5-6-12-10(4-7-14(16)17-2)9-15-13(12)8-11;14-21(18,19)12-7-5-11(6-8-12)20-10-3-1-9(2-4-10)13(15,16)17;1-2-17-10-4-5-11-9(3-6-13(15)16)8-14-12(11)7-10;1-2-12-9-4-3-8-5-6-11-10(8)7-9;10-7-2-1-6-3-4-9-8(6)5-7/h5-14,16-17H,3-4,15H2,1-2H3;5-6,8-9,15H,3-4,7H2,1-2H3;1-8H;4-5,7-8,14H,2-3,6H2,1H3,(H,15,16);3-7,11H,2H2,1H3;1-5,9-10H.
What are the key properties of 6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride?
6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride has a molecular weight of 1659.18 g/mol, XLogP of 20.32, 24 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride is sourced from PubChem (CID 161418190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).