tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline

C61H67N13O4 — CID 137072177

About tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline

tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline (PubChem CID 137072177) has the molecular formula C61H67N13O4 and a molecular weight of 1046.29 g/mol. Its IUPAC name is tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline.

Molecular Properties

• Compound Name: tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
• PubChem CID: 137072177
• Molecular Formula: C61H67N13O4
• Molecular Weight: 1046.29 g/mol
• Exact Mass: 1045.54
• IUPAC Name: tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
• SMILES: CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)cc6)ccc45)nc23)CC1.Cc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3c2)cc1
• InChI: InChI=1S/C36H42N6O4.C25H25N7/c1-23-12-14-24(15-13-23)25-16-17-26-29(22-25)42(34(44)46-36(5,6)7)38-30(26)32-37-31-27(40-20-18-39(8)19-21-40)10-9-11-28(31)41(32)33(43)45-35(2,3)4;1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-7-17(15-21(19)29-30-23)16-5-8-18(26)9-6-16/h9-17,22H,18-21H2,1-8H3;2-10,15H,11-14,26H2,1H3,(H,27,28)(H,29,30)
• InChIKey: YEFNZHLFMONHJR-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 184.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.29
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?

The IUPAC name of tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline (CID 137072177) is tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline.

What is the SMILES notation for tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?

The canonical SMILES for tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)cc6)ccc45)nc23)CC1.Cc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3c2)cc1.

What is the InChIKey of tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?

The InChIKey is YEFNZHLFMONHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O4.C25H25N7/c1-23-12-14-24(15-13-23)25-16-17-26-29(22-25)42(34(44)46-36(5,6)7)38-30(26)32-37-31-27(40-20-18-39(8)19-21-40)10-9-11-28(31)41(32)33(43)45-35(2,3)4;1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-7-17(15-21(19)29-30-23)16-5-8-18(26)9-6-16/h9-17,22H,18-21H2,1-8H3;2-10,15H,11-14,26H2,1H3,(H,27,28)(H,29,30).

What are the key properties of tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?

tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline has a molecular weight of 1046.29 g/mol, XLogP of 11.45, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline is sourced from PubChem (CID 137072177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).