ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate

C22H25N3O3 — CID 109027473

IUPACethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCCC(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H25N3O3/c1-2-28-22(27)16-7-9-18(10-8-16)23-14-12-21(26)24-13-11-17-15-25-20-6-4-3-5-19(17)20/h3-10,15,23,25H,2,11-14H2,1H3,(H,24,26)
InChIKeyUYLZOERLNSDCMR-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.51
Rot. Bonds9

About ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate

ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate (PubChem CID 109027473) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate
PubChem CID109027473
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nameethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCCC(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H25N3O3/c1-2-28-22(27)16-7-9-18(10-8-16)23-14-12-21(26)24-13-11-17-15-25-20-6-4-3-5-19(17)20/h3-10,15,23,25H,2,11-14H2,1H3,(H,24,26)
InChIKeyUYLZOERLNSDCMR-UHFFFAOYSA-N
XLogP3.51
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-acetylanilino)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109027454
3-(4-ethoxyanilino)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109027444
ethyl 4-[2-(1H-indol-3-yl)ethylcarbamoylamino]benzoate
CID 3294700
2-(4-ethylanilino)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 109002445
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229214
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18202739
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetate
CID 28710187
3-(2,4-dimethylanilino)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109027411
N-[2-(1H-indol-3-yl)ethyl]-3-(2-propan-2-yloxyanilino)propanamide
CID 109027445
2-(4-acetamidoanilino)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 109002483
3-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 588711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate (CID 109027473) is ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccc(NCCC(=O)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate?
The InChIKey is UYLZOERLNSDCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-28-22(27)16-7-9-18(10-8-16)23-14-12-21(26)24-13-11-17-15-25-20-6-4-3-5-19(17)20/h3-10,15,23,25H,2,11-14H2,1H3,(H,24,26).
What are the key properties of ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate?
ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate has a molecular weight of 379.46 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109027473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).