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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid

C91H124N8O15S — CID 159452438

IUPAC3-[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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid
SMILESC.C.C.C.C.CC(C)Oc1ccc2[nH]cc(CCC(=O)O)c2c1.CC(C)Oc1ccc2[nH]cc(CN(C)C)c2c1.CC(C)Oc1ccc2[nH]ccc2c1.CC(C)Oc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccccc1.CCOC(=O)C(Cc1c[nH]c2ccc(OC(C)C)cc12)C(=O)OCC.Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C20H21NO5S.C19H25NO5.C14H20N2O.C14H17NO3.C11H13NO.C8H8N2.5CH4/c1-14(2)26-16-9-10-19-18(12-16)15(8-11-20(22)23)13-21(19)27(24,25)17-6-4-3-5-7-17;1-5-23-18(21)16(19(22)24-6-2)9-13-11-20-17-8-7-14(10-15(13)17)25-12(3)4;1-10(2)17-12-5-6-14-13(7-12)11(8-15-14)9-16(3)4;1-9(2)18-11-4-5-13-12(7-11)10(8-15-13)3-6-14(16)17;1-8(2)13-10-3-4-11-9(7-10)5-6-12-11;1-6-2-3-8-7(4-6)5-9-10-8;;;;;/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,22,23);7-8,10-12,16,20H,5-6,9H2,1-4H3;5-8,10,15H,9H2,1-4H3;4-5,7-9,15H,3,6H2,1-2H3,(H,16,17);3-8,12H,1-2H3;2-5H,1H3,(H,9,10);5*1H4
InChIKeyLTNYHEOSHHUZOY-UHFFFAOYSA-N
MW1602.10 g/mol
LogP20.92
Rot. Bonds26

About 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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid

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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid (PubChem CID 159452438) has the molecular formula C91H124N8O15S and a molecular weight of 1602.10 g/mol. Its IUPAC name is 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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-[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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid
PubChem CID159452438
Molecular FormulaC91H124N8O15S
Molecular Weight1602.10 g/mol
Exact Mass1600.89
IUPAC Name3-[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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid
SMILESC.C.C.C.C.CC(C)Oc1ccc2[nH]cc(CCC(=O)O)c2c1.CC(C)Oc1ccc2[nH]cc(CN(C)C)c2c1.CC(C)Oc1ccc2[nH]ccc2c1.CC(C)Oc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccccc1.CCOC(=O)C(Cc1c[nH]c2ccc(OC(C)C)cc12)C(=O)OCC.Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C20H21NO5S.C19H25NO5.C14H20N2O.C14H17NO3.C11H13NO.C8H8N2.5CH4/c1-14(2)26-16-9-10-19-18(12-16)15(8-11-20(22)23)13-21(19)27(24,25)17-6-4-3-5-7-17;1-5-23-18(21)16(19(22)24-6-2)9-13-11-20-17-8-7-14(10-15(13)17)25-12(3)4;1-10(2)17-12-5-6-14-13(7-12)11(8-15-14)9-16(3)4;1-9(2)18-11-4-5-13-12(7-11)10(8-15-13)3-6-14(16)17;1-8(2)13-10-3-4-11-9(7-10)5-6-12-11;1-6-2-3-8-7(4-6)5-9-10-8;;;;;/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,22,23);7-8,10-12,16,20H,5-6,9H2,1-4H3;5-8,10,15H,9H2,1-4H3;4-5,7-9,15H,3,6H2,1-2H3,(H,16,17);3-8,12H,1-2H3;2-5H,1H3,(H,9,10);5*1H4
InChIKeyLTNYHEOSHHUZOY-UHFFFAOYSA-N
XLogP20.92
TPSA307.50 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001602.10
LogP ≤ 520.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

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
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-indazol-5-ol;methane;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid
CID 160148613
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
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
3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
CID 175989088
3-[3-(22,28-Difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12lambda6-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-nonaen-6-yl)phenyl]propanoic acid;ethyl 3-[3-[1-[3-[5-[4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]pyrazol-1-yl]-6-(2-ethoxy-2-oxoethyl)sulfanyl-5,5-dimethylhexyl]phenyl]propanoate
CID 176016088

Frequently Asked Questions

What is the IUPAC name of 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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid (CID 159452438) is 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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid is C.C.C.C.C.CC(C)Oc1ccc2[nH]cc(CCC(=O)O)c2c1.CC(C)Oc1ccc2[nH]cc(CN(C)C)c2c1.CC(C)Oc1ccc2[nH]ccc2c1.CC(C)Oc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccccc1.CCOC(=O)C(Cc1c[nH]c2ccc(OC(C)C)cc12)C(=O)OCC.Cc1ccc2[nH]ncc2c1.
What is the InChIKey of 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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid?
The InChIKey is LTNYHEOSHHUZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S.C19H25NO5.C14H20N2O.C14H17NO3.C11H13NO.C8H8N2.5CH4/c1-14(2)26-16-9-10-19-18(12-16)15(8-11-20(22)23)13-21(19)27(24,25)17-6-4-3-5-7-17;1-5-23-18(21)16(19(22)24-6-2)9-13-11-20-17-8-7-14(10-15(13)17)25-12(3)4;1-10(2)17-12-5-6-14-13(7-12)11(8-15-14)9-16(3)4;1-9(2)18-11-4-5-13-12(7-11)10(8-15-13)3-6-14(16)17;1-8(2)13-10-3-4-11-9(7-10)5-6-12-11;1-6-2-3-8-7(4-6)5-9-10-8;;;;;/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,22,23);7-8,10-12,16,20H,5-6,9H2,1-4H3;5-8,10,15H,9H2,1-4H3;4-5,7-9,15H,3,6H2,1-2H3,(H,16,17);3-8,12H,1-2H3;2-5H,1H3,(H,9,10);5*1H4.
What are the key properties of 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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid?
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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid has a molecular weight of 1602.10 g/mol, XLogP of 20.92, 26 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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;methane;5-methyl-1H-indazole;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 159452438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).