[3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea

C22H20N4O4 — CID 68655338

IUPAC[3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
SMILESCOc1ccc(-c2c[nH]c(C=C3C(=O)Nc4ccc(NC(N)=O)cc43)c2)cc1OC
InChIInChI=1S/C22H20N4O4/c1-29-19-6-3-12(8-20(19)30-2)13-7-15(24-11-13)10-17-16-9-14(25-22(23)28)4-5-18(16)26-21(17)27/h3-11,24H,1-2H3,(H,26,27)(H3,23,25,28)
InChIKeyYOEZIIYAGJPLAW-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.68
Rot. Bonds5

About [3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea

[3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea (PubChem CID 68655338) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is [3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea.

Molecular Properties

Compound Name[3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
PubChem CID68655338
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name[3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
SMILESCOc1ccc(-c2c[nH]c(C=C3C(=O)Nc4ccc(NC(N)=O)cc43)c2)cc1OC
InChIInChI=1S/C22H20N4O4/c1-29-19-6-3-12(8-20(19)30-2)13-7-15(24-11-13)10-17-16-9-14(25-22(23)28)4-5-18(16)26-21(17)27/h3-11,24H,1-2H3,(H,26,27)(H3,23,25,28)
InChIKeyYOEZIIYAGJPLAW-UHFFFAOYSA-N
XLogP3.68
TPSA118.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
CID 68655345
3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide
CID 68655540
N-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-5-yl]acetamide
CID 155758920
(3,4-dimethoxyphenyl)urea
CID 21197430
[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]urea
CID 141140540
N-[(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1H-indol-5-yl]-3-morpholin-4-ylpropanamide
CID 162649624
5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 71949569
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
N-[3-[2-methoxy-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenyl]phenyl]acetamide
CID 22500237
3-morpholin-4-yl-N-[(3E)-2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-5-yl]propanamide
CID 162672252
2-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetamide
CID 964213

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea?
The IUPAC name of [3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea (CID 68655338) is [3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea.
What is the SMILES notation for [3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea?
The canonical SMILES for [3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea is COc1ccc(-c2c[nH]c(C=C3C(=O)Nc4ccc(NC(N)=O)cc43)c2)cc1OC.
What is the InChIKey of [3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea?
The InChIKey is YOEZIIYAGJPLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-29-19-6-3-12(8-20(19)30-2)13-7-15(24-11-13)10-17-16-9-14(25-22(23)28)4-5-18(16)26-21(17)27/h3-11,24H,1-2H3,(H,26,27)(H3,23,25,28).
What are the key properties of [3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea?
[3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea has a molecular weight of 404.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea is sourced from PubChem (CID 68655338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).