4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

About 4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (PubChem CID 67028484) has the molecular formula C37H41N5O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is 4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name	4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
PubChem CID	67028484
Molecular Formula	C37H41N5O5
Molecular Weight	635.77 g/mol
Exact Mass	635.31
IUPAC Name	4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILES	COc1ccc2[nH]c(C3CCCCC3)c(C=C3Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
InChI	InChI=1S/C37H41N5O5/c1-41(2)18-19-42(3)36(44)24-10-12-25(13-11-24)38-37(45)39-26-14-17-32-30(20-26)35(43)33(47-32)22-29-28-21-27(46-4)15-16-31(28)40-34(29)23-8-6-5-7-9-23/h10-17,20-23,40H,5-9,18-19H2,1-4H3,(H2,38,39,45)
InChIKey	TYRLNERCHPXRCP-UHFFFAOYSA-N
XLogP	7.12
TPSA	116.00 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?

The IUPAC name of 4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (CID 67028484) is 4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.

What is the SMILES notation for 4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?

The canonical SMILES for 4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is COc1ccc2[nH]c(C3CCCCC3)c(C=C3Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1.

What is the InChIKey of 4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?

The InChIKey is TYRLNERCHPXRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5/c1-41(2)18-19-42(3)36(44)24-10-12-25(13-11-24)38-37(45)39-26-14-17-32-30(20-26)35(43)33(47-32)22-29-28-21-27(46-4)15-16-31(28)40-34(29)23-8-6-5-7-9-23/h10-17,20-23,40H,5-9,18-19H2,1-4H3,(H2,38,39,45).

What are the key properties of 4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?

4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide has a molecular weight of 635.77 g/mol, XLogP of 7.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is sourced from PubChem (CID 67028484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).