1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide

C22H23N5O2 — CID 2094501

About 1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide

1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide (PubChem CID 2094501) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide
• PubChem CID: 2094501
• Molecular Formula: C22H23N5O2
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.19
• IUPAC Name: 1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide
• SMILES: CCn1c(C)nc2cc(C(=O)/N=N/c3c(O)[nH]c4ccc(C(C)C)cc34)ccc21
• InChI: InChI=1S/C22H23N5O2/c1-5-27-13(4)23-18-11-15(7-9-19(18)27)21(28)26-25-20-16-10-14(12(2)3)6-8-17(16)24-22(20)29/h6-12,24,29H,5H2,1-4H3/b26-25+
• InChIKey: XVXSBMVFTQEOFS-OCEACIFDSA-N
• XLogP: 5.60
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide?

The IUPAC name of 1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide (CID 2094501) is 1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide is CCn1c(C)nc2cc(C(=O)/N=N/c3c(O)[nH]c4ccc(C(C)C)cc34)ccc21.

What is the InChIKey of 1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide?

The InChIKey is XVXSBMVFTQEOFS-OCEACIFDSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-5-27-13(4)23-18-11-15(7-9-19(18)27)21(28)26-25-20-16-10-14(12(2)3)6-8-17(16)24-22(20)29/h6-12,24,29H,5H2,1-4H3/b26-25+.

What are the key properties of 1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide?

1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 2094501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).