4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate

C26H34N2O5 — CID 14000

IUPAC4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate
SMILESCCN(CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)CCc1c[nH]c2ccccc12
InChIInChI=1S/C26H34N2O5/c1-5-28(14-12-19-18-27-22-11-7-6-10-21(19)22)13-8-9-15-33-26(29)20-16-23(30-2)25(32-4)24(17-20)31-3/h6-7,10-11,16-18,27H,5,8-9,12-15H2,1-4H3
InChIKeyVMXIQTHYNDPIGK-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.70
Rot. Bonds13

About 4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate

4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate (PubChem CID 14000) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate
PubChem CID14000
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate
SMILESCCN(CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)CCc1c[nH]c2ccccc12
InChIInChI=1S/C26H34N2O5/c1-5-28(14-12-19-18-27-22-11-7-6-10-21(19)22)13-8-9-15-33-26(29)20-16-23(30-2)25(32-4)24(17-20)31-3/h6-7,10-11,16-18,27H,5,8-9,12-15H2,1-4H3
InChIKeyVMXIQTHYNDPIGK-UHFFFAOYSA-N
XLogP4.70
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate
CID 3051523
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate
CID 3051147
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
[6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate
CID 170858237
2-(1H-indol-3-yl)-N,N-bis[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 53494675
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948
2-(diethylamino)ethyl 4-[[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 8833412
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 110733094
4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate
CID 15788451

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate (CID 14000) is 4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate is CCN(CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)CCc1c[nH]c2ccccc12.
What is the InChIKey of 4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate?
The InChIKey is VMXIQTHYNDPIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-5-28(14-12-19-18-27-22-11-7-6-10-21(19)22)13-8-9-15-33-26(29)20-16-23(30-2)25(32-4)24(17-20)31-3/h6-7,10-11,16-18,27H,5,8-9,12-15H2,1-4H3.
What are the key properties of 4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate?
4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate has a molecular weight of 454.57 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 14000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).