2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid

C17H12Cl3N3O3 — CID 159941579

IUPAC2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid
SMILESCc1c(Cl)c(Cl)c(Cl)c(C(=O)Cc2ccc3nc(N)[nH]c3c2)c1C(=O)O
InChIInChI=1S/C17H12Cl3N3O3/c1-6-11(16(25)26)12(14(19)15(20)13(6)18)10(24)5-7-2-3-8-9(4-7)23-17(21)22-8/h2-4H,5H2,1H3,(H,25,26)(H3,21,22,23)
InChIKeyOAYIHSMAWDOLNV-UHFFFAOYSA-N
MW412.66 g/mol
LogP4.54
Rot. Bonds4

About 2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid

2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid (PubChem CID 159941579) has the molecular formula C17H12Cl3N3O3 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid
PubChem CID159941579
Molecular FormulaC17H12Cl3N3O3
Molecular Weight412.66 g/mol
Exact Mass410.99
IUPAC Name2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid
SMILESCc1c(Cl)c(Cl)c(Cl)c(C(=O)Cc2ccc3nc(N)[nH]c3c2)c1C(=O)O
InChIInChI=1S/C17H12Cl3N3O3/c1-6-11(16(25)26)12(14(19)15(20)13(6)18)10(24)5-7-2-3-8-9(4-7)23-17(21)22-8/h2-4H,5H2,1H3,(H,25,26)(H3,21,22,23)
InChIKeyOAYIHSMAWDOLNV-UHFFFAOYSA-N
XLogP4.54
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-3H-benzimidazol-5-yl)-N,N-dimethylacetamide
CID 90332895
N-(2-amino-3H-benzimidazol-5-yl)-2,3,4,5-tetrachloro-6-formylbenzamide
CID 88589608
2-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]acetic acid
CID 82498408
6-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-1H-benzimidazol-2-amine
CID 10354332
2-(2-methyl-3H-benzimidazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 110772537
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
1-[2-(2-chloro-6-methylphenyl)-3H-benzimidazol-5-yl]-2-(3,4-dimethylphenyl)ethanone
CID 58156387
[6-[(2-chlorophenyl)methyl]-1H-benzimidazol-2-yl]carbamic acid;hydrochloride
CID 67736317
(2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid
CID 96583220
N',N'-dimethyl-2-(2-methyl-3H-benzimidazol-5-yl)acetohydrazide
CID 116847491
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-(3,4-dimethylphenyl)ethanone
CID 58156251

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid?
The IUPAC name of 2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid (CID 159941579) is 2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid.
What is the SMILES notation for 2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid?
The canonical SMILES for 2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid is Cc1c(Cl)c(Cl)c(Cl)c(C(=O)Cc2ccc3nc(N)[nH]c3c2)c1C(=O)O.
What is the InChIKey of 2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid?
The InChIKey is OAYIHSMAWDOLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3O3/c1-6-11(16(25)26)12(14(19)15(20)13(6)18)10(24)5-7-2-3-8-9(4-7)23-17(21)22-8/h2-4H,5H2,1H3,(H,25,26)(H3,21,22,23).
What are the key properties of 2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid?
2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid has a molecular weight of 412.66 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-3H-benzimidazol-5-yl)acetyl]-3,4,5-trichloro-6-methylbenzoic acid is sourced from PubChem (CID 159941579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).