5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid

C27H34N4O5 — CID 153135347

About 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid

5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid (PubChem CID 153135347) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid
• PubChem CID: 153135347
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCC(=O)O)cc32)c1C
• InChI: InChI=1S/C27H34N4O5/c1-5-31(6-2)12-11-28-27(36)25-16(3)23(29-17(25)4)15-21-20-14-18(7-9-22(20)30-26(21)35)13-19(32)8-10-24(33)34/h7,9,14-15,29H,5-6,8,10-13H2,1-4H3,(H,28,36)(H,30,35)(H,33,34)/b21-15-
• InChIKey: VXODFIUKGQIJJQ-QNGOZBTKSA-N
• XLogP: 3.17
• TPSA: 131.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid?

The IUPAC name of 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid (CID 153135347) is 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid.

What is the SMILES notation for 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid?

The canonical SMILES for 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCC(=O)O)cc32)c1C.

What is the InChIKey of 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid?

The InChIKey is VXODFIUKGQIJJQ-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-5-31(6-2)12-11-28-27(36)25-16(3)23(29-17(25)4)15-21-20-14-18(7-9-22(20)30-26(21)35)13-19(32)8-10-24(33)34/h7,9,14-15,29H,5-6,8,10-13H2,1-4H3,(H,28,36)(H,30,35)(H,33,34)/b21-15-.

What are the key properties of 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid?

5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid has a molecular weight of 494.59 g/mol, XLogP of 3.17, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid is sourced from PubChem (CID 153135347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).