1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

C27H28N4O5 — CID 67027971

IUPAC1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1c[nH]c3c(C=CCN4CCOCC4)cc(OC)cc13)O2
InChIInChI=1S/C27H28N4O5/c1-28-27(33)30-19-5-6-23-22(14-19)26(32)24(36-23)13-18-16-29-25-17(12-20(34-2)15-21(18)25)4-3-7-31-8-10-35-11-9-31/h3-6,12-16,29H,7-11H2,1-2H3,(H2,28,30,33)
InChIKeyRWKONPIRZLNGQK-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.89
Rot. Bonds6

About 1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (PubChem CID 67027971) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
PubChem CID67027971
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1c[nH]c3c(C=CCN4CCOCC4)cc(OC)cc13)O2
InChIInChI=1S/C27H28N4O5/c1-28-27(33)30-19-5-6-23-22(14-19)26(32)24(36-23)13-18-16-29-25-17(12-20(34-2)15-21(18)25)4-3-7-31-8-10-35-11-9-31/h3-6,12-16,29H,7-11H2,1-2H3,(H2,28,30,33)
InChIKeyRWKONPIRZLNGQK-UHFFFAOYSA-N
XLogP3.89
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[5-methoxy-7-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67027969
1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 69002798
1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 69002087
methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate
CID 140544856
1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67028199
1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67028197
[2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 67028389
1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 69002090
1-[3-(dimethylamino)propyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 69003772
1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 58004670
1-[(2Z)-2-[[2-(2,5-dimethyl-3,4-dihydropyrazol-4-yl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67574724
N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
CID 67028057

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
The IUPAC name of 1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (CID 67027971) is 1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.
What is the SMILES notation for 1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
The canonical SMILES for 1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1c[nH]c3c(C=CCN4CCOCC4)cc(OC)cc13)O2.
What is the InChIKey of 1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
The InChIKey is RWKONPIRZLNGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-28-27(33)30-19-5-6-23-22(14-19)26(32)24(36-23)13-18-16-29-25-17(12-20(34-2)15-21(18)25)4-3-7-31-8-10-35-11-9-31/h3-6,12-16,29H,7-11H2,1-2H3,(H2,28,30,33).
What are the key properties of 1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 488.54 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 67027971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).