N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide

C30H22N6O4 — CID 135468501

About N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide

N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide (PubChem CID 135468501) has the molecular formula C30H22N6O4 and a molecular weight of 530.54 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
• PubChem CID: 135468501
• Molecular Formula: C30H22N6O4
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.17
• IUPAC Name: N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
• SMILES: O=C(Cn1c(-c2ccccn2)nc2ccccc21)/N=N/c1c(O)n(Cc2ccc3c(c2)OCO3)c2ccccc12
• InChI: InChI=1S/C30H22N6O4/c37-27(17-35-24-11-4-2-8-21(24)32-29(35)22-9-5-6-14-31-22)33-34-28-20-7-1-3-10-23(20)36(30(28)38)16-19-12-13-25-26(15-19)40-18-39-25/h1-15,38H,16-18H2/b34-33+
• InChIKey: YJRTVSTXPMJGJF-JEIPZWNWSA-N
• XLogP: 5.85
• TPSA: 116.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide?

The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide (CID 135468501) is N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide.

What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide?

The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide is O=C(Cn1c(-c2ccccn2)nc2ccccc21)/N=N/c1c(O)n(Cc2ccc3c(c2)OCO3)c2ccccc12.

What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide?

The InChIKey is YJRTVSTXPMJGJF-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H22N6O4/c37-27(17-35-24-11-4-2-8-21(24)32-29(35)22-9-5-6-14-31-22)33-34-28-20-7-1-3-10-23(20)36(30(28)38)16-19-12-13-25-26(15-19)40-18-39-25/h1-15,38H,16-18H2/b34-33+.

What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide?

N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide has a molecular weight of 530.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 135468501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).