N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide

C18H15Cl3N2O — CID 101373189

IUPACN-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide
SMILESO=C(N(Cc1ccccc1)Cc1c[nH]c2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C18H15Cl3N2O/c19-18(20,21)17(24)23(11-13-6-2-1-3-7-13)12-14-10-22-16-9-5-4-8-15(14)16/h1-10,22H,11-12H2
InChIKeyCZKKXGQCAVHGJD-UHFFFAOYSA-N
MW381.69 g/mol
LogP5.07
Rot. Bonds4

About N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide

N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide (PubChem CID 101373189) has the molecular formula C18H15Cl3N2O and a molecular weight of 381.69 g/mol. Its IUPAC name is N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide
PubChem CID101373189
Molecular FormulaC18H15Cl3N2O
Molecular Weight381.69 g/mol
Exact Mass380.02
IUPAC NameN-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide
SMILESO=C(N(Cc1ccccc1)Cc1c[nH]c2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C18H15Cl3N2O/c19-18(20,21)17(24)23(11-13-6-2-1-3-7-13)12-14-10-22-16-9-5-4-8-15(14)16/h1-10,22H,11-12H2
InChIKeyCZKKXGQCAVHGJD-UHFFFAOYSA-N
XLogP5.07
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.69
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[2-(1H-indol-3-yl)ethyl]pentanamide
CID 42695889
N,N-dibenzyl-2-(1H-indol-3-ylsulfanyl)acetamide
CID 164625229
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
2-[acetyl(propyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4245533
3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-N-benzyl-N-ethylpropanamide
CID 113121765
3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide
CID 154136275
(E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237209
3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid
CID 65058425
CID 87710053
CID 87710053
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 132819642
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4998732
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 4592549

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide (CID 101373189) is N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide is O=C(N(Cc1ccccc1)Cc1c[nH]c2ccccc12)C(Cl)(Cl)Cl.
What is the InChIKey of N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide?
The InChIKey is CZKKXGQCAVHGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O/c19-18(20,21)17(24)23(11-13-6-2-1-3-7-13)12-14-10-22-16-9-5-4-8-15(14)16/h1-10,22H,11-12H2.
What are the key properties of N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide?
N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide has a molecular weight of 381.69 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2,2-trichloro-N-(1H-indol-3-ylmethyl)acetamide is sourced from PubChem (CID 101373189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).