1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

C28H25N3O6 — CID 58004670

IUPAC1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c(-c3c(OC)cccc3OC)[nH]c3ccc(OC)cc13)O2
InChIInChI=1S/C28H25N3O6/c1-29-28(33)30-15-8-11-21-19(12-15)27(32)24(37-21)14-18-17-13-16(34-2)9-10-20(17)31-26(18)25-22(35-3)6-5-7-23(25)36-4/h5-14,31H,1-4H3,(H2,29,30,33)/b24-14-
InChIKeyWPHDRIRYXQLREK-OYKKKHCWSA-N
MW499.52 g/mol
LogP5.23
Rot. Bonds6

About 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (PubChem CID 58004670) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
PubChem CID58004670
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Name1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c(-c3c(OC)cccc3OC)[nH]c3ccc(OC)cc13)O2
InChIInChI=1S/C28H25N3O6/c1-29-28(33)30-15-8-11-21-19(12-15)27(32)24(37-21)14-18-17-13-16(34-2)9-10-20(17)31-26(18)25-22(35-3)6-5-7-23(25)36-4/h5-14,31H,1-4H3,(H2,29,30,33)/b24-14-
InChIKeyWPHDRIRYXQLREK-OYKKKHCWSA-N
XLogP5.23
TPSA110.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.23
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-[(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-[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
N-[2-(dimethylamino)ethyl]-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 58004751
N-[2-(dimethylamino)ethyl]-4-[[(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 58004574
1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 58004680
1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 67028033
1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 58004638
methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate
CID 140544856
1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 67028492
1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 58004731
1-[(2Z)-2-[[6-fluoro-5,7-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 58004568
1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 67028146

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
The IUPAC name of 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (CID 58004670) is 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.
What is the SMILES notation for 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
The canonical SMILES for 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c(-c3c(OC)cccc3OC)[nH]c3ccc(OC)cc13)O2.
What is the InChIKey of 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
The InChIKey is WPHDRIRYXQLREK-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-29-28(33)30-15-8-11-21-19(12-15)27(32)24(37-21)14-18-17-13-16(34-2)9-10-20(17)31-26(18)25-22(35-3)6-5-7-23(25)36-4/h5-14,31H,1-4H3,(H2,29,30,33)/b24-14-.
What are the key properties of 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 499.52 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 58004670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).