3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide

C39H43N7O5 — CID 90925954

About 3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide

3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide (PubChem CID 90925954) has the molecular formula C39H43N7O5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide
• PubChem CID: 90925954
• Molecular Formula: C39H43N7O5
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.33
• IUPAC Name: 3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide
• SMILES: CCn1c(-c2c(C)nn(C)c2C)c(C=C2Oc3ccc(NC(=O)Nc4ccc(N(C)C(=O)CCN(C)C)cc4)cc3C2=O)c2cc(OC)ccc21
• InChI: InChI=1S/C39H43N7O5/c1-9-46-32-16-15-28(50-8)21-29(32)30(37(46)36-23(2)42-45(7)24(36)3)22-34-38(48)31-20-26(12-17-33(31)51-34)41-39(49)40-25-10-13-27(14-11-25)44(6)35(47)18-19-43(4)5/h10-17,20-22H,9,18-19H2,1-8H3,(H2,40,41,49)
• InChIKey: QDAPELJATLEKKT-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 122.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide?

The IUPAC name of 3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide (CID 90925954) is 3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide.

What is the SMILES notation for 3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide?

The canonical SMILES for 3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide is CCn1c(-c2c(C)nn(C)c2C)c(C=C2Oc3ccc(NC(=O)Nc4ccc(N(C)C(=O)CCN(C)C)cc4)cc3C2=O)c2cc(OC)ccc21.

What is the InChIKey of 3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide?

The InChIKey is QDAPELJATLEKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N7O5/c1-9-46-32-16-15-28(50-8)21-29(32)30(37(46)36-23(2)42-45(7)24(36)3)22-34-38(48)31-20-26(12-17-33(31)51-34)41-39(49)40-25-10-13-27(14-11-25)44(6)35(47)18-19-43(4)5/h10-17,20-22H,9,18-19H2,1-8H3,(H2,40,41,49).

What are the key properties of 3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide?

3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide has a molecular weight of 689.82 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[4-[[2-[[1-ethyl-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]-N-methylpropanamide is sourced from PubChem (CID 90925954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).