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

C92H127N7O16S — CID 161365429

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;1H-indol-5-ol;methane;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid
SMILESC.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.Oc1ccc2[nH]ccc2c1
InChIInChI=1S/C20H21NO5S.C19H25NO5.C14H20N2O.C14H17NO3.C11H13NO.C8H7NO.6CH4/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;10-7-1-2-8-6(5-7)3-4-9-8;;;;;;/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;1-5,9-10H;6*1H4
InChIKeyVPTCTVJCJYEJKK-UHFFFAOYSA-N
MW1619.13 g/mol
LogP21.56
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;1H-indol-5-ol;methane;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;1H-indol-5-ol;methane;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid (PubChem CID 161365429) has the molecular formula C92H127N7O16S and a molecular weight of 1619.13 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;1H-indol-5-ol;methane;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;1H-indol-5-ol;methane;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid
PubChem CID161365429
Molecular FormulaC92H127N7O16S
Molecular Weight1619.13 g/mol
Exact Mass1617.91
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;1H-indol-5-ol;methane;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid
SMILESC.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.Oc1ccc2[nH]ccc2c1
InChIInChI=1S/C20H21NO5S.C19H25NO5.C14H20N2O.C14H17NO3.C11H13NO.C8H7NO.6CH4/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;10-7-1-2-8-6(5-7)3-4-9-8;;;;;;/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;1-5,9-10H;6*1H4
InChIKeyVPTCTVJCJYEJKK-UHFFFAOYSA-N
XLogP21.56
TPSA314.84 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001619.13
LogP ≤ 521.56
H-Bond Donors ≤ 58
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;1H-indol-5-ol;methane;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

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
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
N,N-dimethyl-1-(5-phenylmethoxy-1H-indol-3-yl)methanamine;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;5-phenylmethoxy-1H-indole;2-(5-phenylmethoxy-1H-indol-3-yl)acetonitrile;2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;N-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 167548741
N,N-dimethyl-1-(5-phenylmethoxy-1H-indol-3-yl)methanamine;bis(N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide);N-[2-(5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide;5-phenylmethoxy-1H-indole;2-(5-phenylmethoxy-1H-indol-3-yl)acetonitrile;2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;N-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 167626672
methyl (3S)-6-hydroxy-1-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 134848586
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate
CID 134848588
3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58837905
2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid
CID 141439360
2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid
CID 141439361
2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid
CID 141439364
2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid
CID 141439366
nonakis(5-ethoxy-3-propyl-1H-indole);N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]propanamide;bis(3-propyl-1H-indole);bis(3-propyl-1H-indol-5-ol)
CID 157147138

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;1H-indol-5-ol;methane;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;1H-indol-5-ol;methane;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid (CID 161365429) 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;1H-indol-5-ol;methane;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;1H-indol-5-ol;methane;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;1H-indol-5-ol;methane;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid is C.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.Oc1ccc2[nH]ccc2c1.
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;1H-indol-5-ol;methane;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid?
The InChIKey is VPTCTVJCJYEJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S.C19H25NO5.C14H20N2O.C14H17NO3.C11H13NO.C8H7NO.6CH4/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;10-7-1-2-8-6(5-7)3-4-9-8;;;;;;/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;1-5,9-10H;6*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;1H-indol-5-ol;methane;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;1H-indol-5-ol;methane;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid has a molecular weight of 1619.13 g/mol, XLogP of 21.56, 26 rotatable bonds, 8 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;1H-indol-5-ol;methane;5-propan-2-yloxy-1H-indole;3-(5-propan-2-yloxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 161365429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).