tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate

C36H37N5O5 — CID 70982366

IUPACtert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(Oc5ccc(Oc6ccccc6)cc5)ccc34)cc2)CC1
InChIInChI=1S/C36H37N5O5/c1-36(2,3)46-35(43)41-32-24-30(45-29-16-14-28(15-17-29)44-27-8-6-5-7-9-27)18-19-31(32)33(38-41)37-34(42)25-10-12-26(13-11-25)40-22-20-39(4)21-23-40/h5-19,24H,20-23H2,1-4H3,(H,37,38,42)
InChIKeyYIAKXQMGRXXAFO-UHFFFAOYSA-N
MW619.72 g/mol
LogP7.41
Rot. Bonds7

About tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate

tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate (PubChem CID 70982366) has the molecular formula C36H37N5O5 and a molecular weight of 619.72 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate
PubChem CID70982366
Molecular FormulaC36H37N5O5
Molecular Weight619.72 g/mol
Exact Mass619.28
IUPAC Nametert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(Oc5ccc(Oc6ccccc6)cc5)ccc34)cc2)CC1
InChIInChI=1S/C36H37N5O5/c1-36(2,3)46-35(43)41-32-24-30(45-29-16-14-28(15-17-29)44-27-8-6-5-7-9-27)18-19-31(32)33(38-41)37-34(42)25-10-12-26(13-11-25)40-22-20-39(4)21-23-40/h5-19,24H,20-23H2,1-4H3,(H,37,38,42)
InChIKeyYIAKXQMGRXXAFO-UHFFFAOYSA-N
XLogP7.41
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate (CID 70982366) is tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate is CN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(Oc5ccc(Oc6ccccc6)cc5)ccc34)cc2)CC1.
What is the InChIKey of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate?
The InChIKey is YIAKXQMGRXXAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O5/c1-36(2,3)46-35(43)41-32-24-30(45-29-16-14-28(15-17-29)44-27-8-6-5-7-9-27)18-19-31(32)33(38-41)37-34(42)25-10-12-26(13-11-25)40-22-20-39(4)21-23-40/h5-19,24H,20-23H2,1-4H3,(H,37,38,42).
What are the key properties of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate?
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate has a molecular weight of 619.72 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(4-phenoxyphenoxy)indazole-1-carboxylate is sourced from PubChem (CID 70982366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).