tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate

C29H35BrN6O4 — CID 58455946

IUPACtert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
SMILESCN1CCN(c2cccc3c2nc(-c2nn(C(=O)OC(C)(C)C)c4cc(Br)ccc24)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H35BrN6O4/c1-28(2,3)39-26(37)35-21-10-8-9-20(34-15-13-33(7)14-16-34)24(21)31-25(35)23-19-12-11-18(30)17-22(19)36(32-23)27(38)40-29(4,5)6/h8-12,17H,13-16H2,1-7H3
InChIKeyDOZBVSUFIKBOMJ-UHFFFAOYSA-N
MW611.54 g/mol
LogP6.13
Rot. Bonds2

About tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate

tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (PubChem CID 58455946) has the molecular formula C29H35BrN6O4 and a molecular weight of 611.54 g/mol. Its IUPAC name is tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
PubChem CID58455946
Molecular FormulaC29H35BrN6O4
Molecular Weight611.54 g/mol
Exact Mass610.19
IUPAC Nametert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
SMILESCN1CCN(c2cccc3c2nc(-c2nn(C(=O)OC(C)(C)C)c4cc(Br)ccc24)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H35BrN6O4/c1-28(2,3)39-26(37)35-21-10-8-9-20(34-15-13-33(7)14-16-34)24(21)31-25(35)23-19-12-11-18(30)17-22(19)36(32-23)27(38)40-29(4,5)6/h8-12,17H,13-16H2,1-7H3
InChIKeyDOZBVSUFIKBOMJ-UHFFFAOYSA-N
XLogP6.13
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (CID 58455946) is tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is CN1CCN(c2cccc3c2nc(-c2nn(C(=O)OC(C)(C)C)c4cc(Br)ccc24)n3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The InChIKey is DOZBVSUFIKBOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN6O4/c1-28(2,3)39-26(37)35-21-10-8-9-20(34-15-13-33(7)14-16-34)24(21)31-25(35)23-19-12-11-18(30)17-22(19)36(32-23)27(38)40-29(4,5)6/h8-12,17H,13-16H2,1-7H3.
What are the key properties of tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate has a molecular weight of 611.54 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is sourced from PubChem (CID 58455946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).