N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide

C37H38FN7O5 — CID 46891474

IUPACN-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide
SMILESCOc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
InChIInChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+
InChIKeyYKPMNBJYASHWAN-ZCTHSVRISA-N
MW679.75 g/mol
LogP6.23
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide

N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide (PubChem CID 46891474) has the molecular formula C37H38FN7O5 and a molecular weight of 679.75 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide
PubChem CID46891474
Molecular FormulaC37H38FN7O5
Molecular Weight679.75 g/mol
Exact Mass679.29
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide
SMILESCOc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
InChIInChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+
InChIKeyYKPMNBJYASHWAN-ZCTHSVRISA-N
XLogP6.23
TPSA133.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.75
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide (CID 46891474) is N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide is COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide?
The InChIKey is YKPMNBJYASHWAN-ZCTHSVRISA-N. The full InChI is InChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide?
N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide has a molecular weight of 679.75 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide is sourced from PubChem (CID 46891474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).