1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea

C27H24ClN5O4 — CID 164954317

About 1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea

1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea (PubChem CID 164954317) has the molecular formula C27H24ClN5O4 and a molecular weight of 517.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea
• PubChem CID: 164954317
• Molecular Formula: C27H24ClN5O4
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.15
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea
• SMILES: C=C1CCC(N2C(=O)C=C(Nc3ccc4c(c3)C(NC(=O)Nc3ccc(C)c(Cl)c3)C=C4)C2=O)C(=O)N1
• InChI: InChI=1S/C27H24ClN5O4/c1-14-3-7-18(12-20(14)28)31-27(37)32-21-9-6-16-5-8-17(11-19(16)21)30-22-13-24(34)33(26(22)36)23-10-4-15(2)29-25(23)35/h3,5-9,11-13,21,23,30H,2,4,10H2,1H3,(H,29,35)(H2,31,32,37)
• InChIKey: OIGCWDGLRQUQGC-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea (CID 164954317) is 1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea.

What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea?

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea is C=C1CCC(N2C(=O)C=C(Nc3ccc4c(c3)C(NC(=O)Nc3ccc(C)c(Cl)c3)C=C4)C2=O)C(=O)N1.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea?

The InChIKey is OIGCWDGLRQUQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O4/c1-14-3-7-18(12-20(14)28)31-27(37)32-21-9-6-16-5-8-17(11-19(16)21)30-22-13-24(34)33(26(22)36)23-10-4-15(2)29-25(23)35/h3,5-9,11-13,21,23,30H,2,4,10H2,1H3,(H,29,35)(H2,31,32,37).

What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea?

1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea has a molecular weight of 517.97 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea is sourced from PubChem (CID 164954317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).