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

C33H39N5O5 — CID 70983295

IUPACtert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OCCOCc5ccccc5)ccc34)cc2)CC1
InChIInChI=1S/C33H39N5O5/c1-33(2,3)43-32(40)38-29-22-27(42-21-20-41-23-24-8-6-5-7-9-24)14-15-28(29)30(35-38)34-31(39)25-10-12-26(13-11-25)37-18-16-36(4)17-19-37/h5-15,22H,16-21,23H2,1-4H3,(H,34,35,39)
InChIKeyVUYBISLVHIMZOU-UHFFFAOYSA-N
MW585.71 g/mol
LogP5.42
Rot. Bonds9

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

tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate (PubChem CID 70983295) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate
PubChem CID70983295
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Nametert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OCCOCc5ccccc5)ccc34)cc2)CC1
InChIInChI=1S/C33H39N5O5/c1-33(2,3)43-32(40)38-29-22-27(42-21-20-41-23-24-8-6-5-7-9-24)14-15-28(29)30(35-38)34-31(39)25-10-12-26(13-11-25)37-18-16-36(4)17-19-37/h5-15,22H,16-21,23H2,1-4H3,(H,34,35,39)
InChIKeyVUYBISLVHIMZOU-UHFFFAOYSA-N
XLogP5.42
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate
CID 90005732
tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide
CID 174701755
3-(4-methylpiperazin-1-yl)-N-[6-(2-phenylmethoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982520
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate
CID 86659258
4-(4-methylpiperazin-1-yl)-N-[6-(2-phenoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982216
4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124
4-(1-methylpiperidin-4-yl)oxy-N-[6-(2-phenylmethoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982585
ethane;4-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 142608117
5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 11237328
tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 153409888
tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
CID 162773530
tert-butyl 5-[(3-chloro-5-fluorophenyl)methoxy]-3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]indazole-1-carboxylate
CID 87229467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate (CID 70983295) is tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate is CN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OCCOCc5ccccc5)ccc34)cc2)CC1.
What is the InChIKey of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate?
The InChIKey is VUYBISLVHIMZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-33(2,3)43-32(40)38-29-22-27(42-21-20-41-23-24-8-6-5-7-9-24)14-15-28(29)30(35-38)34-31(39)25-10-12-26(13-11-25)37-18-16-36(4)17-19-37/h5-15,22H,16-21,23H2,1-4H3,(H,34,35,39).
What are the key properties of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate?
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate has a molecular weight of 585.71 g/mol, XLogP of 5.42, 9 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-phenylmethoxyethoxy)indazole-1-carboxylate is sourced from PubChem (CID 70983295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).