butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate

C32H44FN5O6 — CID 175542468

About butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate

butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate (PubChem CID 175542468) has the molecular formula C32H44FN5O6 and a molecular weight of 613.73 g/mol. Its IUPAC name is butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate.

Molecular Properties

• Compound Name: butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate
• PubChem CID: 175542468
• Molecular Formula: C32H44FN5O6
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.33
• IUPAC Name: butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate
• SMILES: CCCCOC(=O)N1C(=O)/C(=C\c2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)c2c1ccc(F)c2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H44FN5O6/c1-9-12-17-43-31(42)38-24-14-13-22(33)27(36-30(41)44-32(6,7)8)26(24)21(29(38)40)18-23-19(4)25(20(5)35-23)28(39)34-15-16-37(10-2)11-3/h13-14,18,35H,9-12,15-17H2,1-8H3,(H,34,39)(H,36,41)/b21-18-
• InChIKey: IMIQRAJJDBYZGF-UZYVYHOESA-N
• XLogP: 6.01
• TPSA: 133.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate?

The IUPAC name of butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate (CID 175542468) is butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate.

What is the SMILES notation for butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate?

The canonical SMILES for butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate is CCCCOC(=O)N1C(=O)/C(=C\c2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)c2c1ccc(F)c2NC(=O)OC(C)(C)C.

What is the InChIKey of butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate?

The InChIKey is IMIQRAJJDBYZGF-UZYVYHOESA-N. The full InChI is InChI=1S/C32H44FN5O6/c1-9-12-17-43-31(42)38-24-14-13-22(33)27(36-30(41)44-32(6,7)8)26(24)21(29(38)40)18-23-19(4)25(20(5)35-23)28(39)34-15-16-37(10-2)11-3/h13-14,18,35H,9-12,15-17H2,1-8H3,(H,34,39)(H,36,41)/b21-18-.

What are the key properties of butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate?

butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate has a molecular weight of 613.73 g/mol, XLogP of 6.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 175542468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).