3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate

C13H12Cl3NO2 — CID 15174890

IUPAC3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate
SMILESO=C(OCCCc1c[nH]c2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C13H12Cl3NO2/c14-13(15,16)12(18)19-7-3-4-9-8-17-11-6-2-1-5-10(9)11/h1-2,5-6,8,17H,3-4,7H2
InChIKeyHHXWGJHQHSPSTE-UHFFFAOYSA-N
MW320.60 g/mol
LogP4.01
Rot. Bonds4

About 3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate

3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate (PubChem CID 15174890) has the molecular formula C13H12Cl3NO2 and a molecular weight of 320.60 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate
PubChem CID15174890
Molecular FormulaC13H12Cl3NO2
Molecular Weight320.60 g/mol
Exact Mass318.99
IUPAC Name3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate
SMILESO=C(OCCCc1c[nH]c2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C13H12Cl3NO2/c14-13(15,16)12(18)19-7-3-4-9-8-17-11-6-2-1-5-10(9)11/h1-2,5-6,8,17H,3-4,7H2
InChIKeyHHXWGJHQHSPSTE-UHFFFAOYSA-N
XLogP4.01
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-indol-3-yl)butanamide
CID 588715
3-(1H-indol-3-yl)propyl dihydrogen phosphate
CID 3713
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate
CID 66552374
S-amino 4-(1H-indol-3-yl)butanethioate
CID 87254354
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate
CID 146165215
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
1-hydroxy-11-(1H-indol-3-yl)undecane-2,8-dione
CID 58248576
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
8-(1H-indol-3-yl)octan-1-amine
CID 57188115
6-(1H-indol-3-yl)hexan-3-one
CID 58575746

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate?
The IUPAC name of 3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate (CID 15174890) is 3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate.
What is the SMILES notation for 3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate?
The canonical SMILES for 3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate is O=C(OCCCc1c[nH]c2ccccc12)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate?
The InChIKey is HHXWGJHQHSPSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NO2/c14-13(15,16)12(18)19-7-3-4-9-8-17-11-6-2-1-5-10(9)11/h1-2,5-6,8,17H,3-4,7H2.
What are the key properties of 3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate?
3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate has a molecular weight of 320.60 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate is sourced from PubChem (CID 15174890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).