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

C37H44N6O4 — CID 58455943

IUPACtert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
SMILESCCc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3c2)cc1
InChIInChI=1S/C37H44N6O4/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/h10-18,23H,9,19-22H2,1-8H3
InChIKeyLZMQEGLAOSOLCY-UHFFFAOYSA-N
MW636.80 g/mol
LogP7.60
Rot. Bonds4

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

tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate (PubChem CID 58455943) has the molecular formula C37H44N6O4 and a molecular weight of 636.80 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.

Molecular Properties

Compound Nametert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
PubChem CID58455943
Molecular FormulaC37H44N6O4
Molecular Weight636.80 g/mol
Exact Mass636.34
IUPAC Nametert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
SMILESCCc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3c2)cc1
InChIInChI=1S/C37H44N6O4/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/h10-18,23H,9,19-22H2,1-8H3
InChIKeyLZMQEGLAOSOLCY-UHFFFAOYSA-N
XLogP7.60
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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?
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 (CID 58455943) is tert-butyl 2-[6-(4-ethylphenyl)-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-(4-ethylphenyl)-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-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate is CCc1ccc(-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-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate?
The InChIKey is LZMQEGLAOSOLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O4/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/h10-18,23H,9,19-22H2,1-8H3.
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?
tert-butyl 2-[6-(4-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate has a molecular weight of 636.80 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 58455943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).