3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one

C30H33N5O6S — CID 85071387

About 3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one

3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one (PubChem CID 85071387) has the molecular formula C30H33N5O6S and a molecular weight of 591.69 g/mol. Its IUPAC name is 3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one
• PubChem CID: 85071387
• Molecular Formula: C30H33N5O6S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.22
• IUPAC Name: 3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one
• SMILES: COc1ccc2c(c1)CCN2S(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]cc(C(=O)N3CCN(C)CC3)c1CCO)C(=O)N2
• InChI: InChI=1S/C30H33N5O6S/c1-33-10-12-34(13-11-33)30(38)25-18-31-27(22(25)8-14-36)17-24-23-16-21(4-5-26(23)32-29(24)37)42(39,40)35-9-7-19-15-20(41-2)3-6-28(19)35/h3-6,15-18,31,36H,7-14H2,1-2H3,(H,32,37)
• InChIKey: VDOIEUGEEPILTG-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 135.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one?

The IUPAC name of 3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one (CID 85071387) is 3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one.

What is the SMILES notation for 3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one?

The canonical SMILES for 3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one is COc1ccc2c(c1)CCN2S(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]cc(C(=O)N3CCN(C)CC3)c1CCO)C(=O)N2.

What is the InChIKey of 3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one?

The InChIKey is VDOIEUGEEPILTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6S/c1-33-10-12-34(13-11-33)30(38)25-18-31-27(22(25)8-14-36)17-24-23-16-21(4-5-26(23)32-29(24)37)42(39,40)35-9-7-19-15-20(41-2)3-6-28(19)35/h3-6,15-18,31,36H,7-14H2,1-2H3,(H,32,37).

What are the key properties of 3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one?

3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one has a molecular weight of 591.69 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one is sourced from PubChem (CID 85071387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).