tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine

C63H71N13O4 — CID 137131641

About tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine

tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine (PubChem CID 137131641) has the molecular formula C63H71N13O4 and a molecular weight of 1074.35 g/mol. Its IUPAC name is tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine.

Molecular Properties

• Compound Name: tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine
• PubChem CID: 137131641
• Molecular Formula: C63H71N13O4
• Molecular Weight: 1074.35 g/mol
• Exact Mass: 1073.58
• IUPAC Name: tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine
• SMILES: CCc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3c2)cc1.CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(CN)cc6)ccc45)nc23)CC1
• InChI: InChI=1S/C37H44N6O4.C26H27N7/c1-9-24-13-15-25(16-14-24)26-17-18-27-30(23-26)43(35(45)47-37(5,6)7)39-31(27)33-38-32-28(41-21-19-40(8)20-22-41)11-10-12-29(32)42(33)34(44)46-36(2,3)4;1-32-11-13-33(14-12-32)23-4-2-3-21-25(23)29-26(28-21)24-20-10-9-19(15-22(20)30-31-24)18-7-5-17(16-27)6-8-18/h10-18,23H,9,19-22H2,1-8H3;2-10,15H,11-14,16,27H2,1H3,(H,28,29)(H,30,31)
• InChIKey: WDJXFBFZFGZMJD-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 184.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.35
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine?

The IUPAC name of tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine (CID 137131641) is tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine.

What is the SMILES notation for tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine?

The canonical SMILES for tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine is CCc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3c2)cc1.CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(CN)cc6)ccc45)nc23)CC1.

What is the InChIKey of tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine?

The InChIKey is WDJXFBFZFGZMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O4.C26H27N7/c1-9-24-13-15-25(16-14-24)26-17-18-27-30(23-26)43(35(45)47-37(5,6)7)39-31(27)33-38-32-28(41-21-19-40(8)20-22-41)11-10-12-29(32)42(33)34(44)46-36(2,3)4;1-32-11-13-33(14-12-32)23-4-2-3-21-25(23)29-26(28-21)24-20-10-9-19(15-22(20)30-31-24)18-7-5-17(16-27)6-8-18/h10-18,23H,9,19-22H2,1-8H3;2-10,15H,11-14,16,27H2,1H3,(H,28,29)(H,30,31).

What are the key properties of tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine?

tert-butyl 2-[6-(4-ethylphenyl)-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]phenyl]methanamine has a molecular weight of 1074.35 g/mol, XLogP of 11.58, 8 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-ethylphenyl)-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]phenyl]methanamine is sourced from PubChem (CID 137131641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).