[4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate

C21H22N2O3 — CID 110453317

IUPAC[4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2c[nH]c3ccccc23)N2CCOCC2)cc1
InChIInChI=1S/C21H22N2O3/c1-15(24)26-17-8-6-16(7-9-17)21(23-10-12-25-13-11-23)19-14-22-20-5-3-2-4-18(19)20/h2-9,14,21-22H,10-13H2,1H3
InChIKeyPNMXTUZHXXTNOZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.51
Rot. Bonds4

About [4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate

[4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate (PubChem CID 110453317) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate
PubChem CID110453317
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2c[nH]c3ccccc23)N2CCOCC2)cc1
InChIInChI=1S/C21H22N2O3/c1-15(24)26-17-8-6-16(7-9-17)21(23-10-12-25-13-11-23)19-14-22-20-5-3-2-4-18(19)20/h2-9,14,21-22H,10-13H2,1H3
InChIKeyPNMXTUZHXXTNOZ-UHFFFAOYSA-N
XLogP3.51
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate
CID 110453316
4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid
CID 110453291
3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride
CID 171285015
4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline
CID 110453280
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-ylacetamide
CID 9450428
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-1H-indole-3-carboxamide
CID 31909519
1-[1H-indol-3-yl-(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 71469809
3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-1-morpholin-4-ylpropan-1-one
CID 42804608
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
2-(1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 70160615
[3-(morpholin-4-ylmethyl)-1H-indol-6-yl] acetate
CID 68770660
3-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1H-indole
CID 102365176

Frequently Asked Questions

What is the IUPAC name of [4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate?
The IUPAC name of [4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate (CID 110453317) is [4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate?
The canonical SMILES for [4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate is CC(=O)Oc1ccc(C(c2c[nH]c3ccccc23)N2CCOCC2)cc1.
What is the InChIKey of [4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate?
The InChIKey is PNMXTUZHXXTNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15(24)26-17-8-6-16(7-9-17)21(23-10-12-25-13-11-23)19-14-22-20-5-3-2-4-18(19)20/h2-9,14,21-22H,10-13H2,1H3.
What are the key properties of [4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate?
[4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate has a molecular weight of 350.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate is sourced from PubChem (CID 110453317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).