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

C37H39N5O5 — CID 70982479

IUPACtert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OCc5cccc(Oc6ccccc6)c5)ccc34)cc2)CC1
InChIInChI=1S/C37H39N5O5/c1-37(2,3)47-36(44)42-33-24-30(45-25-26-9-8-12-31(23-26)46-29-10-6-5-7-11-29)17-18-32(33)34(39-42)38-35(43)27-13-15-28(16-14-27)41-21-19-40(4)20-22-41/h5-18,23-24H,19-22,25H2,1-4H3,(H,38,39,43)
InChIKeyVBXKTFHEDLGFGJ-UHFFFAOYSA-N
MW633.75 g/mol
LogP7.19
Rot. Bonds8

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

tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate (PubChem CID 70982479) has the molecular formula C37H39N5O5 and a molecular weight of 633.75 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate
PubChem CID70982479
Molecular FormulaC37H39N5O5
Molecular Weight633.75 g/mol
Exact Mass633.30
IUPAC Nametert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OCc5cccc(Oc6ccccc6)c5)ccc34)cc2)CC1
InChIInChI=1S/C37H39N5O5/c1-37(2,3)47-36(44)42-33-24-30(45-25-26-9-8-12-31(23-26)46-29-10-6-5-7-11-29)17-18-32(33)34(39-42)38-35(43)27-13-15-28(16-14-27)41-21-19-40(4)20-22-41/h5-18,23-24H,19-22,25H2,1-4H3,(H,38,39,43)
InChIKeyVBXKTFHEDLGFGJ-UHFFFAOYSA-N
XLogP7.19
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 57.19
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-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate (CID 70982479) is tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate is CN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OCc5cccc(Oc6ccccc6)c5)ccc34)cc2)CC1.
What is the InChIKey of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate?
The InChIKey is VBXKTFHEDLGFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O5/c1-37(2,3)47-36(44)42-33-24-30(45-25-26-9-8-12-31(23-26)46-29-10-6-5-7-11-29)17-18-32(33)34(39-42)38-35(43)27-13-15-28(16-14-27)41-21-19-40(4)20-22-41/h5-18,23-24H,19-22,25H2,1-4H3,(H,38,39,43).
What are the key properties of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate?
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate has a molecular weight of 633.75 g/mol, XLogP of 7.19, 8 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-[(3-phenoxyphenyl)methoxy]indazole-1-carboxylate is sourced from PubChem (CID 70982479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).