5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide

C23H28N6O2 — CID 118338886

IUPAC5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide
SMILESCO/N=C1\CCc2ccc(-c3cc(N(C)CCN(C)C)c(C(N)=O)c4[nH]cnc34)cc21
InChIInChI=1S/C23H28N6O2/c1-28(2)9-10-29(3)19-12-17(21-22(26-13-25-21)20(19)23(24)30)15-6-5-14-7-8-18(27-31-4)16(14)11-15/h5-6,11-13H,7-10H2,1-4H3,(H2,24,30)(H,25,26)/b27-18+
InChIKeyZFVNKRXGAFJFRT-OVVQPSECSA-N
MW420.52 g/mol
LogP2.62
Rot. Bonds7

About 5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide

5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide (PubChem CID 118338886) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide
PubChem CID118338886
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide
SMILESCO/N=C1\CCc2ccc(-c3cc(N(C)CCN(C)C)c(C(N)=O)c4[nH]cnc34)cc21
InChIInChI=1S/C23H28N6O2/c1-28(2)9-10-29(3)19-12-17(21-22(26-13-25-21)20(19)23(24)30)15-6-5-14-7-8-18(27-31-4)16(14)11-15/h5-6,11-13H,7-10H2,1-4H3,(H2,24,30)(H,25,26)/b27-18+
InChIKeyZFVNKRXGAFJFRT-OVVQPSECSA-N
XLogP2.62
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide?
The IUPAC name of 5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide (CID 118338886) is 5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide is CO/N=C1\CCc2ccc(-c3cc(N(C)CCN(C)C)c(C(N)=O)c4[nH]cnc34)cc21.
What is the InChIKey of 5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide?
The InChIKey is ZFVNKRXGAFJFRT-OVVQPSECSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-28(2)9-10-29(3)19-12-17(21-22(26-13-25-21)20(19)23(24)30)15-6-5-14-7-8-18(27-31-4)16(14)11-15/h5-6,11-13H,7-10H2,1-4H3,(H2,24,30)(H,25,26)/b27-18+.
What are the key properties of 5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide?
5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl-methylamino]-7-[(3E)-3-methoxyimino-1,2-dihydroinden-5-yl]-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 118338886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).