2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide

About 2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide

2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide (PubChem CID 136834125) has the molecular formula C28H27ClN8O2 and a molecular weight of 543.03 g/mol. Its IUPAC name is 2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name	2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide
PubChem CID	136834125
Molecular Formula	C28H27ClN8O2
Molecular Weight	543.03 g/mol
Exact Mass	542.19
IUPAC Name	2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide
SMILES	Cc1nc2c(Cl)cc(-c3nc4ccc(-c5nc6ccc(C(=O)NCCCN(C)C)cc6[nH]5)cc4[nH]3)c(O)c2[nH]1
InChI	InChI=1S/C28H27ClN8O2/c1-14-31-23-18(29)13-17(25(38)24(23)32-14)27-34-20-7-5-15(11-21(20)36-27)26-33-19-8-6-16(12-22(19)35-26)28(39)30-9-4-10-37(2)3/h5-8,11-13,38H,4,9-10H2,1-3H3,(H,30,39)(H,31,32)(H,33,35)(H,34,36)
InChIKey	DQCCBPOVQTYMCS-UHFFFAOYSA-N
XLogP	5.00
TPSA	138.61 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.03
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide (CID 136834125) is 2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide is Cc1nc2c(Cl)cc(-c3nc4ccc(-c5nc6ccc(C(=O)NCCCN(C)C)cc6[nH]5)cc4[nH]3)c(O)c2[nH]1.

What is the InChIKey of 2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is DQCCBPOVQTYMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8O2/c1-14-31-23-18(29)13-17(25(38)24(23)32-14)27-34-20-7-5-15(11-21(20)36-27)26-33-19-8-6-16(12-22(19)35-26)28(39)30-9-4-10-37(2)3/h5-8,11-13,38H,4,9-10H2,1-3H3,(H,30,39)(H,31,32)(H,33,35)(H,34,36).

What are the key properties of 2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide?

2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 543.03 g/mol, XLogP of 5.00, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(7-chloro-4-hydroxy-2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-N-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 136834125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).