[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate

C22H23N3O4 — CID 18202739

IUPAC[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCC(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H23N3O4/c1-15(26)24-12-16-6-8-17(9-7-16)22(28)29-14-21(27)23-11-10-18-13-25-20-5-3-2-4-19(18)20/h2-9,13,25H,10-12,14H2,1H3,(H,23,27)(H,24,26)
InChIKeyMZSMFNQPOKMOGD-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.32
Rot. Bonds8

About [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate (PubChem CID 18202739) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
PubChem CID18202739
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCC(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H23N3O4/c1-15(26)24-12-16-6-8-17(9-7-16)22(28)29-14-21(27)23-11-10-18-13-25-20-5-3-2-4-19(18)20/h2-9,13,25H,10-12,14H2,1H3,(H,23,27)(H,24,26)
InChIKeyMZSMFNQPOKMOGD-UHFFFAOYSA-N
XLogP2.32
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229214
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-methylbenzoate
CID 9202567
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492809
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8551687
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807940
ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109027473
2-(4-ethylphenoxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26710642
ethyl 4-[2-(1H-indol-3-yl)ethylcarbamoylamino]benzoate
CID 3294700
[2-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2577795
2-(4-ethylanilino)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 109002445
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8653138

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate (CID 18202739) is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)OCC(=O)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate?
The InChIKey is MZSMFNQPOKMOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15(26)24-12-16-6-8-17(9-7-16)22(28)29-14-21(27)23-11-10-18-13-25-20-5-3-2-4-19(18)20/h2-9,13,25H,10-12,14H2,1H3,(H,23,27)(H,24,26).
What are the key properties of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate?
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate has a molecular weight of 393.44 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 18202739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).