2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate

C19H17Cl2NO3 — CID 2472474

IUPAC2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C19H17Cl2NO3/c20-15-5-3-6-16(21)19(15)25-11-10-24-18(23)9-8-13-12-22-17-7-2-1-4-14(13)17/h1-7,12,22H,8-11H2
InChIKeyBPIVYOLGDPMLLZ-UHFFFAOYSA-N
MW378.26 g/mol
LogP5.03
Rot. Bonds7

About 2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate

2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate (PubChem CID 2472474) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate
PubChem CID2472474
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Name2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C19H17Cl2NO3/c20-15-5-3-6-16(21)19(15)25-11-10-24-18(23)9-8-13-12-22-17-7-2-1-4-14(13)17/h1-7,12,22H,8-11H2
InChIKeyBPIVYOLGDPMLLZ-UHFFFAOYSA-N
XLogP5.03
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.26
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
3-(4-fluorophenoxy)propyl 3-(1H-indol-3-yl)propanoate
CID 7169174
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 4175915
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2434282
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2146219
(1,3-dioxoisoindol-2-yl)methyl 3-(1H-indol-3-yl)propanoate
CID 5207428
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 55418939
[2-(3-fluorophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 8675713
[2-(3-bromophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2362813
(3-chlorophenyl)methyl 4-(1H-indol-3-yl)butanoate
CID 7541533
3-(1H-indol-3-yl)propanoyloxidanium
CID 142492757
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate?
The IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate (CID 2472474) is 2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate is O=C(CCc1c[nH]c2ccccc12)OCCOc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate?
The InChIKey is BPIVYOLGDPMLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c20-15-5-3-6-16(21)19(15)25-11-10-24-18(23)9-8-13-12-22-17-7-2-1-4-14(13)17/h1-7,12,22H,8-11H2.
What are the key properties of 2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate?
2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate has a molecular weight of 378.26 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2472474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).