tert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate

C29H35BrN6O4 — CID 142702551

IUPACtert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(-c2nc3c(N4CCN(C)CC4)cccc3n2C(=O)OC(C)(C)C)c2ccc(Br)cc21
InChIInChI=1S/C29H35BrN6O4/c1-6-7-17-39-28(38)36-23-18-19(30)11-12-20(23)24(32-36)26-31-25-21(34-15-13-33(5)14-16-34)9-8-10-22(25)35(26)27(37)40-29(2,3)4/h8-12,18H,6-7,13-17H2,1-5H3
InChIKeyPGZNAIPFEIMHOD-UHFFFAOYSA-N
MW611.54 g/mol
LogP6.14
Rot. Bonds5

About tert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate

tert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (PubChem CID 142702551) has the molecular formula C29H35BrN6O4 and a molecular weight of 611.54 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
PubChem CID142702551
Molecular FormulaC29H35BrN6O4
Molecular Weight611.54 g/mol
Exact Mass610.19
IUPAC Nametert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(-c2nc3c(N4CCN(C)CC4)cccc3n2C(=O)OC(C)(C)C)c2ccc(Br)cc21
InChIInChI=1S/C29H35BrN6O4/c1-6-7-17-39-28(38)36-23-18-19(30)11-12-20(23)24(32-36)26-31-25-21(34-15-13-33(5)14-16-34)9-8-10-22(25)35(26)27(37)40-29(2,3)4/h8-12,18H,6-7,13-17H2,1-5H3
InChIKeyPGZNAIPFEIMHOD-UHFFFAOYSA-N
XLogP6.14
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-acetyl-1H-indazol-3-yl)-5-bromobenzimidazol-1-yl]ethanone
CID 22477978
Tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
CID 58455943
Tert-butyl 2-[6-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
CID 58455944
Tert-butyl 6-bromo-3-(1-(tert-butoxycarbonyl)-4-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)-1H-indazole-1-carboxylate
CID 58455946
Tert-butyl 6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]benzimidazole-1-carboxylate
CID 67403935
tert-butyl 5-bromo-2-{4-[(tert-butoxycarbonyl)-1H-3-pyrazolyl]phenyl}-1H-benz[d]imidazole-1-carboxylate
CID 67405524
Tert-butyl 3-(1-(tert-butoxycarbonyl)-4-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)-6-(4-((tert-butoxycarbonylamino)methyl)phenyl)-1H-indazole-1-carboxylate
CID 67434826
Tert-butyl 4-(4-methylpiperazin-1-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indazol-3-yl]benzimidazole-1-carboxylate
CID 68219157
[1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate
CID 69478098
1-[2-(1-Acetylindazol-3-yl)-5-bromobenzimidazol-1-yl]-2-iodoethanone
CID 87747086
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-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 124030175
5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid
CID 129071929

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (CID 142702551) is tert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is CCCCOC(=O)n1nc(-c2nc3c(N4CCN(C)CC4)cccc3n2C(=O)OC(C)(C)C)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The InChIKey is PGZNAIPFEIMHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN6O4/c1-6-7-17-39-28(38)36-23-18-19(30)11-12-20(23)24(32-36)26-31-25-21(34-15-13-33(5)14-16-34)9-8-10-22(25)35(26)27(37)40-29(2,3)4/h8-12,18H,6-7,13-17H2,1-5H3.
What are the key properties of tert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
tert-butyl 2-(6-bromo-1-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate has a molecular weight of 611.54 g/mol, XLogP of 6.14, 5 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-butoxycarbonylindazol-3-yl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is sourced from PubChem (CID 142702551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).