5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid

C76H104N8O16 — CID 164968602

IUPAC5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
SMILESCC(C)N(C)CCc1c[nH]c2cccc(OC(=O)CCCC(=O)O)c12.CC(C)N(CCc1c[nH]c2cccc(OC(=O)CCCC(=O)O)c12)C(C)C.CCN(CC)CCc1c[nH]c2cccc(OC(=O)CCCC(=O)O)c12.CN(C)CCc1c[nH]c2cccc(OC(=O)CCCC(=O)O)c12
InChIInChI=1S/C21H30N2O4.2C19H26N2O4.C17H22N2O4/c1-14(2)23(15(3)4)12-11-16-13-22-17-7-5-8-18(21(16)17)27-20(26)10-6-9-19(24)25;1-13(2)21(3)11-10-14-12-20-15-6-4-7-16(19(14)15)25-18(24)9-5-8-17(22)23;1-3-21(4-2)12-11-14-13-20-15-7-5-8-16(19(14)15)25-18(24)10-6-9-17(22)23;1-19(2)10-9-12-11-18-13-5-3-6-14(17(12)13)23-16(22)8-4-7-15(20)21/h5,7-8,13-15,22H,6,9-12H2,1-4H3,(H,24,25);4,6-7,12-13,20H,5,8-11H2,1-3H3,(H,22,23);5,7-8,13,20H,3-4,6,9-12H2,1-2H3,(H,22,23);3,5-6,11,18H,4,7-10H2,1-2H3,(H,20,21)
InChIKeyCUSURWYIQPJGEC-UHFFFAOYSA-N
MW1385.71 g/mol
LogP12.85
Rot. Bonds37

About 5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid

5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid (PubChem CID 164968602) has the molecular formula C76H104N8O16 and a molecular weight of 1385.71 g/mol. Its IUPAC name is 5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
PubChem CID164968602
Molecular FormulaC76H104N8O16
Molecular Weight1385.71 g/mol
Exact Mass1384.76
IUPAC Name5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
SMILESCC(C)N(C)CCc1c[nH]c2cccc(OC(=O)CCCC(=O)O)c12.CC(C)N(CCc1c[nH]c2cccc(OC(=O)CCCC(=O)O)c12)C(C)C.CCN(CC)CCc1c[nH]c2cccc(OC(=O)CCCC(=O)O)c12.CN(C)CCc1c[nH]c2cccc(OC(=O)CCCC(=O)O)c12
InChIInChI=1S/C21H30N2O4.2C19H26N2O4.C17H22N2O4/c1-14(2)23(15(3)4)12-11-16-13-22-17-7-5-8-18(21(16)17)27-20(26)10-6-9-19(24)25;1-13(2)21(3)11-10-14-12-20-15-6-4-7-16(19(14)15)25-18(24)9-5-8-17(22)23;1-3-21(4-2)12-11-14-13-20-15-7-5-8-16(19(14)15)25-18(24)10-6-9-17(22)23;1-19(2)10-9-12-11-18-13-5-3-6-14(17(12)13)23-16(22)8-4-7-15(20)21/h5,7-8,13-15,22H,6,9-12H2,1-4H3,(H,24,25);4,6-7,12-13,20H,5,8-11H2,1-3H3,(H,22,23);5,7-8,13,20H,3-4,6,9-12H2,1-2H3,(H,22,23);3,5-6,11,18H,4,7-10H2,1-2H3,(H,20,21)
InChIKeyCUSURWYIQPJGEC-UHFFFAOYSA-N
XLogP12.85
TPSA330.52 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001385.71
LogP ≤ 512.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid
CID 169222299
[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
CID 163393164
[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
CID 169222315
4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid
CID 176651472
4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
CID 169222294
(E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid
CID 162510635
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 176651471
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid (CID 164968602) is 5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid is CC(C)N(C)CCc1c[nH]c2cccc(OC(=O)CCCC(=O)O)c12.CC(C)N(CCc1c[nH]c2cccc(OC(=O)CCCC(=O)O)c12)C(C)C.CCN(CC)CCc1c[nH]c2cccc(OC(=O)CCCC(=O)O)c12.CN(C)CCc1c[nH]c2cccc(OC(=O)CCCC(=O)O)c12.
What is the InChIKey of 5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid?
The InChIKey is CUSURWYIQPJGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4.2C19H26N2O4.C17H22N2O4/c1-14(2)23(15(3)4)12-11-16-13-22-17-7-5-8-18(21(16)17)27-20(26)10-6-9-19(24)25;1-13(2)21(3)11-10-14-12-20-15-6-4-7-16(19(14)15)25-18(24)9-5-8-17(22)23;1-3-21(4-2)12-11-14-13-20-15-7-5-8-16(19(14)15)25-18(24)10-6-9-17(22)23;1-19(2)10-9-12-11-18-13-5-3-6-14(17(12)13)23-16(22)8-4-7-15(20)21/h5,7-8,13-15,22H,6,9-12H2,1-4H3,(H,24,25);4,6-7,12-13,20H,5,8-11H2,1-3H3,(H,22,23);5,7-8,13,20H,3-4,6,9-12H2,1-2H3,(H,22,23);3,5-6,11,18H,4,7-10H2,1-2H3,(H,20,21).
What are the key properties of 5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid?
5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid has a molecular weight of 1385.71 g/mol, XLogP of 12.85, 37 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 164968602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).