N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide

C27H32N6O3 — CID 143559140

About N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide

N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide (PubChem CID 143559140) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide
• PubChem CID: 143559140
• Molecular Formula: C27H32N6O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.25
• IUPAC Name: N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide
• SMILES: [H]/N=C(CCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OCOC5)CC3)ccc21)\N=N\N
• InChI: InChI=1S/C27H32N6O3/c1-26(2,3)23-13-18-12-20(6-7-21(18)33(23)11-8-24(28)31-32-29)30-25(34)27(9-10-27)19-5-4-17-15-35-16-36-22(17)14-19/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,30,34)(H3,28,29,31)
• InChIKey: DQOJFGKKARFBLD-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide (CID 143559140) is N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide is [H]/N=C(CCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OCOC5)CC3)ccc21)\N=N\N.

What is the InChIKey of N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide?

The InChIKey is DQOJFGKKARFBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-26(2,3)23-13-18-12-20(6-7-21(18)33(23)11-8-24(28)31-32-29)30-25(34)27(9-10-27)19-5-4-17-15-35-16-36-22(17)14-19/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,30,34)(H3,28,29,31).

What are the key properties of N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide?

N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 143559140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).