2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide

C12H12Cl3N3 — CID 121002266

IUPAC2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide
SMILESCC(/N=C(\N)C(Cl)(Cl)Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C12H12Cl3N3/c1-7(18-11(16)12(13,14)15)9-6-17-10-5-3-2-4-8(9)10/h2-7,17H,1H3,(H2,16,18)
InChIKeyZFFCMOMMWAXJMA-UHFFFAOYSA-N
MW304.61 g/mol
LogP3.96
Rot. Bonds2

About 2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide

2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide (PubChem CID 121002266) has the molecular formula C12H12Cl3N3 and a molecular weight of 304.61 g/mol. Its IUPAC name is 2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide.

Molecular Properties

Compound Name2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide
PubChem CID121002266
Molecular FormulaC12H12Cl3N3
Molecular Weight304.61 g/mol
Exact Mass303.01
IUPAC Name2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide
SMILESCC(/N=C(\N)C(Cl)(Cl)Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C12H12Cl3N3/c1-7(18-11(16)12(13,14)15)9-6-17-10-5-3-2-4-8(9)10/h2-7,17H,1H3,(H2,16,18)
InChIKeyZFFCMOMMWAXJMA-UHFFFAOYSA-N
XLogP3.96
TPSA54.17 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.61
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-yl-1H-indole
CID 12534824
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
(1R)-1-(1H-indol-3-yl)-2,2-dimethylpropan-1-amine
CID 131535143
2-(1H-indol-3-yl)propan-1-amine
CID 6452095
2-(1H-indol-3-yl)propan-1-amine;hydrochloride
CID 11970278
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
(3R)-3-(1H-indol-3-yl)-4-methylpentanamide
CID 98241929
(2S)-2-[[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propanamide
CID 8645148
(3R)-3-(1H-indol-3-yl)butan-1-ol
CID 93483686
2-amino-2-(1H-indol-3-yl)acetyl chloride
CID 88673710
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide?
The IUPAC name of 2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide (CID 121002266) is 2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide.
What is the SMILES notation for 2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide?
The canonical SMILES for 2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide is CC(/N=C(\N)C(Cl)(Cl)Cl)c1c[nH]c2ccccc12.
What is the InChIKey of 2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide?
The InChIKey is ZFFCMOMMWAXJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3/c1-7(18-11(16)12(13,14)15)9-6-17-10-5-3-2-4-8(9)10/h2-7,17H,1H3,(H2,16,18).
What are the key properties of 2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide?
2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide has a molecular weight of 304.61 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide is sourced from PubChem (CID 121002266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).