tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate

C32H37N5O5 — CID 70983183

IUPACtert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OCCOc5ccccc5)ccc34)cc2)CC1
InChIInChI=1S/C32H37N5O5/c1-32(2,3)42-31(39)37-28-22-26(41-21-20-40-25-8-6-5-7-9-25)14-15-27(28)29(34-37)33-30(38)23-10-12-24(13-11-23)36-18-16-35(4)17-19-36/h5-15,22H,16-21H2,1-4H3,(H,33,34,38)
InChIKeyXLOJCPSZOWKJLV-UHFFFAOYSA-N
MW571.68 g/mol
LogP5.28
Rot. Bonds8

About tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate

tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate (PubChem CID 70983183) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate
PubChem CID70983183
Molecular FormulaC32H37N5O5
Molecular Weight571.68 g/mol
Exact Mass571.28
IUPAC Nametert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OCCOc5ccccc5)ccc34)cc2)CC1
InChIInChI=1S/C32H37N5O5/c1-32(2,3)42-31(39)37-28-22-26(41-21-20-40-25-8-6-5-7-9-25)14-15-27(28)29(34-37)33-30(38)23-10-12-24(13-11-23)36-18-16-35(4)17-19-36/h5-15,22H,16-21H2,1-4H3,(H,33,34,38)
InChIKeyXLOJCPSZOWKJLV-UHFFFAOYSA-N
XLogP5.28
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate (CID 70983183) is tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate is CN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OCCOc5ccccc5)ccc34)cc2)CC1.
What is the InChIKey of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate?
The InChIKey is XLOJCPSZOWKJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-32(2,3)42-31(39)37-28-22-26(41-21-20-40-25-8-6-5-7-9-25)14-15-27(28)29(34-37)33-30(38)23-10-12-24(13-11-23)36-18-16-35(4)17-19-36/h5-15,22H,16-21H2,1-4H3,(H,33,34,38).
What are the key properties of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate?
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenoxyethoxy)indazole-1-carboxylate has a molecular weight of 571.68 g/mol, XLogP of 5.28, 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-(2-phenoxyethoxy)indazole-1-carboxylate is sourced from PubChem (CID 70983183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).