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

C21H22N2O2 — CID 110453316

IUPAC[4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2c[nH]c3ccccc23)N2CCCC2)cc1
InChIInChI=1S/C21H22N2O2/c1-15(24)25-17-10-8-16(9-11-17)21(23-12-4-5-13-23)19-14-22-20-7-3-2-6-18(19)20/h2-3,6-11,14,21-22H,4-5,12-13H2,1H3
InChIKeyDBYIEEPSQCTJAW-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.28
Rot. Bonds4

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

[4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate (PubChem CID 110453316) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is [4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate
PubChem CID110453316
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name[4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2c[nH]c3ccccc23)N2CCCC2)cc1
InChIInChI=1S/C21H22N2O2/c1-15(24)25-17-10-8-16(9-11-17)21(23-12-4-5-13-23)19-14-22-20-7-3-2-6-18(19)20/h2-3,6-11,14,21-22H,4-5,12-13H2,1H3
InChIKeyDBYIEEPSQCTJAW-UHFFFAOYSA-N
XLogP4.28
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate
CID 110453317
4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline
CID 110453280
4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid
CID 110453291
3-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1H-indole
CID 102365176
1-[1H-indol-3-yl-(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 71469809
3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride
CID 171285015
3-[(R)-pyridin-2-yl(pyrrolidin-1-yl)methyl]-1H-indole
CID 710739
1-(azetidin-1-yl)-2-(1H-indol-3-yl)propan-1-one
CID 67186064
2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 17036982
(2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 26367756
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319
1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
CID 42649452

Frequently Asked Questions

What is the IUPAC name of [4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate?
The IUPAC name of [4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate (CID 110453316) is [4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate?
The canonical SMILES for [4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate is CC(=O)Oc1ccc(C(c2c[nH]c3ccccc23)N2CCCC2)cc1.
What is the InChIKey of [4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate?
The InChIKey is DBYIEEPSQCTJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15(24)25-17-10-8-16(9-11-17)21(23-12-4-5-13-23)19-14-22-20-7-3-2-6-18(19)20/h2-3,6-11,14,21-22H,4-5,12-13H2,1H3.
What are the key properties of [4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate?
[4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate has a molecular weight of 334.42 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate is sourced from PubChem (CID 110453316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).