[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate

C24H26N2O5 — CID 8653138

IUPAC[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESO=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H26N2O5/c27-23(25-12-11-18-14-26-22-6-2-1-5-21(18)22)16-31-24(28)17-7-9-19(10-8-17)30-15-20-4-3-13-29-20/h1-2,5-10,14,20,26H,3-4,11-13,15-16H2,(H,25,27)/t20-/m0/s1
InChIKeyBVYCDEWCAHMXQZ-FQEVSTJZSA-N
MW422.48 g/mol
LogP3.24
Rot. Bonds9

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

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate (PubChem CID 8653138) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
PubChem CID8653138
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESO=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H26N2O5/c27-23(25-12-11-18-14-26-22-6-2-1-5-21(18)22)16-31-24(28)17-7-9-19(10-8-17)30-15-20-4-3-13-29-20/h1-2,5-10,14,20,26H,3-4,11-13,15-16H2,(H,25,27)/t20-/m0/s1
InChIKeyBVYCDEWCAHMXQZ-FQEVSTJZSA-N
XLogP3.24
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

N'-[2-(1H-indol-3-yl)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide
CID 102603532
N-[2-(1H-indol-3-yl)ethyl]-N'-(oxolan-2-ylmethyl)propanediamide
CID 108943642
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8951362
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8653258
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7444728
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445473
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18075850
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18202739
2-(1H-indol-3-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 78914442
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8653004
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate
CID 9017170

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate (CID 8653138) is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate is O=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is BVYCDEWCAHMXQZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N2O5/c27-23(25-12-11-18-14-26-22-6-2-1-5-21(18)22)16-31-24(28)17-7-9-19(10-8-17)30-15-20-4-3-13-29-20/h1-2,5-10,14,20,26H,3-4,11-13,15-16H2,(H,25,27)/t20-/m0/s1.
What are the key properties of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 422.48 g/mol, XLogP of 3.24, 9 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] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 8653138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).