(3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one

C27H38N4O2 — CID 157442475

About (3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one

(3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one (PubChem CID 157442475) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one
• PubChem CID: 157442475
• Molecular Formula: C27H38N4O2
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.30
• IUPAC Name: (3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one
• SMILES: C=C(NCCN(CC)CC)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(C)(C)C)cc32)c1C
• InChI: InChI=1S/C27H38N4O2/c1-9-31(10-2)14-13-28-18(4)25-17(3)24(29-19(25)5)16-22-21-15-20(33-27(6,7)8)11-12-23(21)30-26(22)32/h11-12,15-16,28-29H,4,9-10,13-14H2,1-3,5-8H3,(H,30,32)/b22-16-
• InChIKey: BRVGHPLRJJDAAG-JWGURIENSA-N
• XLogP: 5.20
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one (CID 157442475) is (3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one is C=C(NCCN(CC)CC)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(C)(C)C)cc32)c1C.

What is the InChIKey of (3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one?

The InChIKey is BRVGHPLRJJDAAG-JWGURIENSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-9-31(10-2)14-13-28-18(4)25-17(3)24(29-19(25)5)16-22-21-15-20(33-27(6,7)8)11-12-23(21)30-26(22)32/h11-12,15-16,28-29H,4,9-10,13-14H2,1-3,5-8H3,(H,30,32)/b22-16-.

What are the key properties of (3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one?

(3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one has a molecular weight of 450.63 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[1-[2-(diethylamino)ethylamino]ethenyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-methylpropan-2-yl)oxy]-1H-indol-2-one is sourced from PubChem (CID 157442475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).