bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate

C28H34N4O6 — CID 175530702

IUPACbis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)C(O)C(O)C(=O)Oc3cccc4[nH]cc(CCN(C)C)c34)c12
InChIInChI=1S/C28H34N4O6/c1-31(2)13-11-17-15-29-19-7-5-9-21(23(17)19)37-27(35)25(33)26(34)28(36)38-22-10-6-8-20-24(22)18(16-30-20)12-14-32(3)4/h5-10,15-16,25-26,29-30,33-34H,11-14H2,1-4H3
InChIKeyYBDAJDURSWNGEI-UHFFFAOYSA-N
MW522.60 g/mol
LogP2.09
Rot. Bonds11

About bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate

bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate (PubChem CID 175530702) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
PubChem CID175530702
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Namebis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)C(O)C(O)C(=O)Oc3cccc4[nH]cc(CCN(C)C)c34)c12
InChIInChI=1S/C28H34N4O6/c1-31(2)13-11-17-15-29-19-7-5-9-21(23(17)19)37-27(35)25(33)26(34)28(36)38-22-10-6-8-20-24(22)18(16-30-20)12-14-32(3)4/h5-10,15-16,25-26,29-30,33-34H,11-14H2,1-4H3
InChIKeyYBDAJDURSWNGEI-UHFFFAOYSA-N
XLogP2.09
TPSA131.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 176651471
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651508
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3,3,4,5,6,6-heptamethylheptanoate
CID 176917034
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] N-amino-N-propan-2-ylsulfanylcarbamate
CID 167476910
[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
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (3-methylbutan-2-yldisulfanyl)formate
CID 170212264
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
CID 170212216
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate
CID 176589045

Frequently Asked Questions

What is the IUPAC name of bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate?
The IUPAC name of bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate (CID 175530702) is bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate?
The canonical SMILES for bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate is CN(C)CCc1c[nH]c2cccc(OC(=O)C(O)C(O)C(=O)Oc3cccc4[nH]cc(CCN(C)C)c34)c12.
What is the InChIKey of bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate?
The InChIKey is YBDAJDURSWNGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-31(2)13-11-17-15-29-19-7-5-9-21(23(17)19)37-27(35)25(33)26(34)28(36)38-22-10-6-8-20-24(22)18(16-30-20)12-14-32(3)4/h5-10,15-16,25-26,29-30,33-34H,11-14H2,1-4H3.
What are the key properties of bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate?
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate has a molecular weight of 522.60 g/mol, XLogP of 2.09, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 175530702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).