3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide

C33H35N5O5 — CID 58004610

About 3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide

3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide (PubChem CID 58004610) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide
• PubChem CID: 58004610
• Molecular Formula: C33H35N5O5
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.26
• IUPAC Name: 3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide
• SMILES: CCn1c(C)c(/C=C2\Oc3ccc(NC(=O)Nc4ccc(NC(=O)CCN(C)C)cc4)cc3C2=O)c2cc(OC)ccc21
• InChI: InChI=1S/C33H35N5O5/c1-6-38-20(2)25(26-18-24(42-5)12-13-28(26)38)19-30-32(40)27-17-23(11-14-29(27)43-30)36-33(41)35-22-9-7-21(8-10-22)34-31(39)15-16-37(3)4/h7-14,17-19H,6,15-16H2,1-5H3,(H,34,39)(H2,35,36,41)/b30-19-
• InChIKey: ZDPVGQLBAQOFMJ-FSGOGVSDSA-N
• XLogP: 6.13
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide?

The IUPAC name of 3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide (CID 58004610) is 3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide.

What is the SMILES notation for 3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide?

The canonical SMILES for 3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide is CCn1c(C)c(/C=C2\Oc3ccc(NC(=O)Nc4ccc(NC(=O)CCN(C)C)cc4)cc3C2=O)c2cc(OC)ccc21.

What is the InChIKey of 3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide?

The InChIKey is ZDPVGQLBAQOFMJ-FSGOGVSDSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-6-38-20(2)25(26-18-24(42-5)12-13-28(26)38)19-30-32(40)27-17-23(11-14-29(27)43-30)36-33(41)35-22-9-7-21(8-10-22)34-31(39)15-16-37(3)4/h7-14,17-19H,6,15-16H2,1-5H3,(H,34,39)(H2,35,36,41)/b30-19-.

What are the key properties of 3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide?

3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide has a molecular weight of 581.67 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide is sourced from PubChem (CID 58004610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).