[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate

C22H21N3O4 — CID 8511705

IUPAC[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2o1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O4/c26-20(23-12-11-15-13-24-17-6-2-1-5-16(15)17)14-28-22(27)10-9-21-25-18-7-3-4-8-19(18)29-21/h1-8,13,24H,9-12,14H2,(H,23,26)
InChIKeyJYUGTVBEWHJMML-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.14
Rot. Bonds8

About [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate (PubChem CID 8511705) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate
PubChem CID8511705
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2o1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O4/c26-20(23-12-11-15-13-24-17-6-2-1-5-16(15)17)14-28-22(27)10-9-21-25-18-7-3-4-8-19(18)29-21/h1-8,13,24H,9-12,14H2,(H,23,26)
InChIKeyJYUGTVBEWHJMML-UHFFFAOYSA-N
XLogP3.14
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzoxazol-2-ylmethyl)-2-(1H-indol-3-yl)acetamide
CID 110741802
1,3-benzoxazol-2-ylmethyl 2-(1H-indol-3-yl)acetate
CID 40735475
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 17426636
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018351
[2-oxo-2-(propylamino)ethyl] 4-(1H-indol-3-yl)butanoate
CID 4024790
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4270679
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 9337378
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2577795
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2577808
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate
CID 9017170
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405572

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate (CID 8511705) is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2o1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate?
The InChIKey is JYUGTVBEWHJMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-20(23-12-11-15-13-24-17-6-2-1-5-16(15)17)14-28-22(27)10-9-21-25-18-7-3-4-8-19(18)29-21/h1-8,13,24H,9-12,14H2,(H,23,26).
What are the key properties of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate?
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate has a molecular weight of 391.43 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate is sourced from PubChem (CID 8511705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).