methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate

C29H31N3O7 — CID 86681942

IUPACmethyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C=C3\Oc4c(ccc(O)c4CN4CCN(C(=O)OC(C)(C)C)CC4)C3=O)c[nH]c2c1
InChIInChI=1S/C29H31N3O7/c1-29(2,3)39-28(36)32-11-9-31(10-12-32)16-21-23(33)8-7-20-25(34)24(38-26(20)21)14-18-15-30-22-13-17(27(35)37-4)5-6-19(18)22/h5-8,13-15,30,33H,9-12,16H2,1-4H3/b24-14-
InChIKeyHEYWWACTZGTVKF-OYKKKHCWSA-N
MW533.58 g/mol
LogP4.33
Rot. Bonds4

About methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate

methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate (PubChem CID 86681942) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate
PubChem CID86681942
Molecular FormulaC29H31N3O7
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Namemethyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C=C3\Oc4c(ccc(O)c4CN4CCN(C(=O)OC(C)(C)C)CC4)C3=O)c[nH]c2c1
InChIInChI=1S/C29H31N3O7/c1-29(2,3)39-28(36)32-11-9-31(10-12-32)16-21-23(33)8-7-20-25(34)24(38-26(20)21)14-18-15-30-22-13-17(27(35)37-4)5-6-19(18)22/h5-8,13-15,30,33H,9-12,16H2,1-4H3/b24-14-
InChIKeyHEYWWACTZGTVKF-OYKKKHCWSA-N
XLogP4.33
TPSA121.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-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 4-[[(2Z)-2-[(6-amino-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 86681946
tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 86681939
tert-butyl 4-[[6-hydroxy-3-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 123838953
tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 123598665
tert-butyl 4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 86682001
tert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 123364934
tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 86681964
(2Z)-2-[(6-amino-1H-indol-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681948
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
CID 71278615
methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate
CID 159256557
3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid
CID 71278518

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate (CID 86681942) is methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C=C3\Oc4c(ccc(O)c4CN4CCN(C(=O)OC(C)(C)C)CC4)C3=O)c[nH]c2c1.
What is the InChIKey of methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate?
The InChIKey is HEYWWACTZGTVKF-OYKKKHCWSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-29(2,3)39-28(36)32-11-9-31(10-12-32)16-21-23(33)8-7-20-25(34)24(38-26(20)21)14-18-15-30-22-13-17(27(35)37-4)5-6-19(18)22/h5-8,13-15,30,33H,9-12,16H2,1-4H3/b24-14-.
What are the key properties of methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate?
methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate has a molecular weight of 533.58 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 86681942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).