1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea

C23H23N3O4 — CID 67028146

IUPAC1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
SMILESCCCCNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1c[nH]c3ccc(OC)cc13)O2
InChIInChI=1S/C23H23N3O4/c1-3-4-9-24-23(28)26-15-5-8-20-18(11-15)22(27)21(30-20)10-14-13-25-19-7-6-16(29-2)12-17(14)19/h5-8,10-13,25H,3-4,9H2,1-2H3,(H2,24,26,28)
InChIKeyVYSMFOGRQGIKLU-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.71
Rot. Bonds6

About 1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea

1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea (PubChem CID 67028146) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
PubChem CID67028146
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
SMILESCCCCNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1c[nH]c3ccc(OC)cc13)O2
InChIInChI=1S/C23H23N3O4/c1-3-4-9-24-23(28)26-15-5-8-20-18(11-15)22(27)21(30-20)10-14-13-25-19-7-6-16(29-2)12-17(14)19/h5-8,10-13,25H,3-4,9H2,1-2H3,(H2,24,26,28)
InChIKeyVYSMFOGRQGIKLU-UHFFFAOYSA-N
XLogP4.71
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate
CID 140544856
6-methoxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 69003793
(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile
CID 69000083
2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-6-carboxamide
CID 67028477
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-[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-[(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-[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
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
N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
CID 67028057
N-[3-(dimethylamino)propyl]-3-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide
CID 58004707

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The IUPAC name of 1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea (CID 67028146) is 1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea.
What is the SMILES notation for 1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The canonical SMILES for 1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea is CCCCNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1c[nH]c3ccc(OC)cc13)O2.
What is the InChIKey of 1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The InChIKey is VYSMFOGRQGIKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-3-4-9-24-23(28)26-15-5-8-20-18(11-15)22(27)21(30-20)10-14-13-25-19-7-6-16(29-2)12-17(14)19/h5-8,10-13,25H,3-4,9H2,1-2H3,(H2,24,26,28).
What are the key properties of 1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea?
1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea has a molecular weight of 405.45 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea is sourced from PubChem (CID 67028146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).