tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate

C42H48N6O6 — CID 176651480

IUPACtris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)/C=C(/CC(=O)Oc3cccc4[nH]cc(CCN(C)C)c34)C(=O)Oc3cccc4[nH]cc(CCN(C)C)c34)c12
InChIInChI=1S/C42H48N6O6/c1-46(2)19-16-27-24-43-31-10-7-13-34(39(27)31)52-37(49)22-30(42(51)54-36-15-9-12-33-41(36)29(26-45-33)18-21-48(5)6)23-38(50)53-35-14-8-11-32-40(35)28(25-44-32)17-20-47(3)4/h7-15,22,24-26,43-45H,16-21,23H2,1-6H3/b30-22-
InChIKeyYQOAWFZPMVWUNW-SWKFRHMKSA-N
MW732.88 g/mol
LogP5.88
Rot. Bonds16

About tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate

tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate (PubChem CID 176651480) has the molecular formula C42H48N6O6 and a molecular weight of 732.88 g/mol. Its IUPAC name is tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate
PubChem CID176651480
Molecular FormulaC42H48N6O6
Molecular Weight732.88 g/mol
Exact Mass732.36
IUPAC Nametris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)/C=C(/CC(=O)Oc3cccc4[nH]cc(CCN(C)C)c34)C(=O)Oc3cccc4[nH]cc(CCN(C)C)c34)c12
InChIInChI=1S/C42H48N6O6/c1-46(2)19-16-27-24-43-31-10-7-13-34(39(27)31)52-37(49)22-30(42(51)54-36-15-9-12-33-41(36)29(26-45-33)18-21-48(5)6)23-38(50)53-35-14-8-11-32-40(35)28(25-44-32)17-20-47(3)4/h7-15,22,24-26,43-45H,16-21,23H2,1-6H3/b30-22-
InChIKeyYQOAWFZPMVWUNW-SWKFRHMKSA-N
XLogP5.88
TPSA135.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
CID 167476980
4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid
CID 176651472
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] azetidine-3-carboxylate
CID 176589045
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] N-amino-N-propan-2-ylsulfanylcarbamate
CID 167476910
tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate
CID 167476985
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2,2-dimethyl-3-oxopropoxy]-2,2-dimethylpropanoate
CID 176651426

Frequently Asked Questions

What is the IUPAC name of tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate (CID 176651480) is tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate is CN(C)CCc1c[nH]c2cccc(OC(=O)/C=C(/CC(=O)Oc3cccc4[nH]cc(CCN(C)C)c34)C(=O)Oc3cccc4[nH]cc(CCN(C)C)c34)c12.
What is the InChIKey of tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is YQOAWFZPMVWUNW-SWKFRHMKSA-N. The full InChI is InChI=1S/C42H48N6O6/c1-46(2)19-16-27-24-43-31-10-7-13-34(39(27)31)52-37(49)22-30(42(51)54-36-15-9-12-33-41(36)29(26-45-33)18-21-48(5)6)23-38(50)53-35-14-8-11-32-40(35)28(25-44-32)17-20-47(3)4/h7-15,22,24-26,43-45H,16-21,23H2,1-6H3/b30-22-.
What are the key properties of tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate?
tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 732.88 g/mol, XLogP of 5.88, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 176651480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).