[3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate

C26H36N4O2 — CID 177084987

IUPAC[3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate
SMILESCCN(CCc1c[nH]c2cccc(OC(C)=O)c12)N(CCCN(C)C)Cc1ccccc1
InChIInChI=1S/C26H36N4O2/c1-5-29(30(17-10-16-28(3)4)20-22-11-7-6-8-12-22)18-15-23-19-27-24-13-9-14-25(26(23)24)32-21(2)31/h6-9,11-14,19,27H,5,10,15-18,20H2,1-4H3
InChIKeyIUMWKYTVXORQEM-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.33
Rot. Bonds12

About [3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate

[3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate (PubChem CID 177084987) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is [3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate.

Molecular Properties

Compound Name[3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate
PubChem CID177084987
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name[3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate
SMILESCCN(CCc1c[nH]c2cccc(OC(C)=O)c12)N(CCCN(C)C)Cc1ccccc1
InChIInChI=1S/C26H36N4O2/c1-5-29(30(17-10-16-28(3)4)20-22-11-7-6-8-12-22)18-15-23-19-27-24-13-9-14-25(26(23)24)32-21(2)31/h6-9,11-14,19,27H,5,10,15-18,20H2,1-4H3
InChIKeyIUMWKYTVXORQEM-UHFFFAOYSA-N
XLogP4.33
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-deuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164700571
[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
[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)-2-oxoethyl]-1H-indol-4-yl] acetate
CID 166106979
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
CID 170212216
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164780401
[3-[1,2-dideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164780395
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026
6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid
CID 169222299

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate?
The IUPAC name of [3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate (CID 177084987) is [3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate.
What is the SMILES notation for [3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate?
The canonical SMILES for [3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate is CCN(CCc1c[nH]c2cccc(OC(C)=O)c12)N(CCCN(C)C)Cc1ccccc1.
What is the InChIKey of [3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate?
The InChIKey is IUMWKYTVXORQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-5-29(30(17-10-16-28(3)4)20-22-11-7-6-8-12-22)18-15-23-19-27-24-13-9-14-25(26(23)24)32-21(2)31/h6-9,11-14,19,27H,5,10,15-18,20H2,1-4H3.
What are the key properties of [3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate?
[3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate has a molecular weight of 436.60 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate is sourced from PubChem (CID 177084987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).