(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one

C32H35N5O2 — CID 147399703

About (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one

(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one (PubChem CID 147399703) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one
• PubChem CID: 147399703
• Molecular Formula: C32H35N5O2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.28
• IUPAC Name: (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one
• SMILES: CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4)cc32)c1C
• InChI: InChI=1S/C32H35N5O2/c1-5-36(6-2)16-10-13-30(38)31-21(3)29(34-22(31)4)18-27-26-17-23(14-15-28(26)35-32(27)39)24-19-33-37(20-24)25-11-8-7-9-12-25/h7-9,11-12,14-15,17-20,34H,5-6,10,13,16H2,1-4H3,(H,35,39)/b27-18-
• InChIKey: DOMYMUGXTAHLQJ-IMRQLAEWSA-N
• XLogP: 6.28
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
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 (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one (CID 147399703) is (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one.

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

The canonical SMILES for (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one is CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4)cc32)c1C.

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

The InChIKey is DOMYMUGXTAHLQJ-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-5-36(6-2)16-10-13-30(38)31-21(3)29(34-22(31)4)18-27-26-17-23(14-15-28(26)35-32(27)39)24-19-33-37(20-24)25-11-8-7-9-12-25/h7-9,11-12,14-15,17-20,34H,5-6,10,13,16H2,1-4H3,(H,35,39)/b27-18-.

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

(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one has a molecular weight of 521.67 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 147399703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).