4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid

C28H25IN6O3 — CID 58898458

IUPAC4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2ccc3nc(-c4ccc5nc(-c6ccccc6I)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C28H25IN6O3/c29-20-4-2-1-3-19(20)28-31-21-7-5-17(15-23(21)33-28)27-30-22-8-6-18(16-24(22)32-27)34-11-13-35(14-12-34)25(36)9-10-26(37)38/h1-8,15-16H,9-14H2,(H,30,32)(H,31,33)(H,37,38)
InChIKeyHPLMISJYXTWDOC-UHFFFAOYSA-N
MW620.45 g/mol
LogP4.89
Rot. Bonds6

About 4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid

4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 58898458) has the molecular formula C28H25IN6O3 and a molecular weight of 620.45 g/mol. Its IUPAC name is 4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid
PubChem CID58898458
Molecular FormulaC28H25IN6O3
Molecular Weight620.45 g/mol
Exact Mass620.10
IUPAC Name4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2ccc3nc(-c4ccc5nc(-c6ccccc6I)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C28H25IN6O3/c29-20-4-2-1-3-19(20)28-31-21-7-5-17(15-23(21)33-28)27-30-22-8-6-18(16-24(22)32-27)34-11-13-35(14-12-34)25(36)9-10-26(37)38/h1-8,15-16H,9-14H2,(H,30,32)(H,31,33)(H,37,38)
InChIKeyHPLMISJYXTWDOC-UHFFFAOYSA-N
XLogP4.89
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.45
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 59568070
5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxybenzoic acid
CID 162531033
1-[4-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 103597100
4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride
CID 159203040
4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
CID 163663064
1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110643422
2-(2-iodophenyl)-3H-benzimidazol-5-ol
CID 81431209
2-hydroxy-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)benzoic acid
CID 162530956
2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone
CID 59568272
9-methyl-3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]carbazole
CID 102218320
6-(4-methylidenepiperazin-4-ium-1-yl)-2-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 123687680
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid (CID 58898458) is 4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(c2ccc3nc(-c4ccc5nc(-c6ccccc6I)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of 4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is HPLMISJYXTWDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25IN6O3/c29-20-4-2-1-3-19(20)28-31-21-7-5-17(15-23(21)33-28)27-30-22-8-6-18(16-24(22)32-27)34-11-13-35(14-12-34)25(36)9-10-26(37)38/h1-8,15-16H,9-14H2,(H,30,32)(H,31,33)(H,37,38).
What are the key properties of 4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid?
4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 620.45 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 58898458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).