tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate

C69H101N9O19 — CID 140669750

IUPACtris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCN(C)C(=O)Oc1ccc2c(CCC(=O)OCC[NH+](CC)CC)c[nH]c2c1.CCN(C)C(=O)Oc1ccc2c(CCC(=O)OCC[NH+](CC)CC)c[nH]c2c1.CCN(C)C(=O)Oc1ccc2c(CCC(=O)OCC[NH+](CC)CC)c[nH]c2c1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/3C21H31N3O4.C6H8O7/c3*1-5-23(4)21(26)28-17-9-10-18-16(15-22-19(18)14-17)8-11-20(25)27-13-12-24(6-2)7-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*9-10,14-15,22H,5-8,11-13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZAWLUBLUMWKYBG-UHFFFAOYSA-N
MW1360.61 g/mol
LogP0.80
Rot. Bonds35

About tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate

tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 140669750) has the molecular formula C69H101N9O19 and a molecular weight of 1360.61 g/mol. Its IUPAC name is tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID140669750
Molecular FormulaC69H101N9O19
Molecular Weight1360.61 g/mol
Exact Mass1359.72
IUPAC Nametris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCN(C)C(=O)Oc1ccc2c(CCC(=O)OCC[NH+](CC)CC)c[nH]c2c1.CCN(C)C(=O)Oc1ccc2c(CCC(=O)OCC[NH+](CC)CC)c[nH]c2c1.CCN(C)C(=O)Oc1ccc2c(CCC(=O)OCC[NH+](CC)CC)c[nH]c2c1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/3C21H31N3O4.C6H8O7/c3*1-5-23(4)21(26)28-17-9-10-18-16(15-22-19(18)14-17)8-11-20(25)27-13-12-24(6-2)7-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*9-10,14-15,22H,5-8,11-13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZAWLUBLUMWKYBG-UHFFFAOYSA-N
XLogP0.80
TPSA368.83 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.61
LogP ≤ 50.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate
CID 169222076
[3-[2-(dipropylamino)ethyl]-1H-indol-6-yl] propanoate
CID 170558359
6-[[3-[2-(dimethylamino)ethyl]-1H-indol-6-yl]oxy]hexanoic acid
CID 175491937
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
[3-(2-acetamidoethyl)-1H-indol-6-yl] acetate
CID 169222411
N-[2-(4-bromophenoxy)ethyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 27811332
3-(4-fluorophenoxy)propyl 3-(1H-indol-3-yl)propanoate
CID 7169174
5-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-5-oxopentanoic acid
CID 169222343
3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid
CID 169222205
ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate
CID 158377062
[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl] propanoate
CID 169222529
4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid
CID 169222568

Frequently Asked Questions

What is the IUPAC name of tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate (CID 140669750) is tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate is CCN(C)C(=O)Oc1ccc2c(CCC(=O)OCC[NH+](CC)CC)c[nH]c2c1.CCN(C)C(=O)Oc1ccc2c(CCC(=O)OCC[NH+](CC)CC)c[nH]c2c1.CCN(C)C(=O)Oc1ccc2c(CCC(=O)OCC[NH+](CC)CC)c[nH]c2c1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is ZAWLUBLUMWKYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H31N3O4.C6H8O7/c3*1-5-23(4)21(26)28-17-9-10-18-16(15-22-19(18)14-17)8-11-20(25)27-13-12-24(6-2)7-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*9-10,14-15,22H,5-8,11-13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate?
tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 1360.61 g/mol, XLogP of 0.80, 35 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(diethyl-[2-[3-[6-[ethyl(methyl)carbamoyl]oxy-1H-indol-3-yl]propanoyloxy]ethyl]azanium);2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 140669750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).