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

C31H31N5O2 — CID 157315702

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

(3Z)-3-[[3,5-dimethyl-4-(2-piperidin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one (PubChem CID 157315702) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(2-piperidin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dimethyl-4-(2-piperidin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one
• PubChem CID: 157315702
• Molecular Formula: C31H31N5O2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.25
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(2-piperidin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4)cc32)c(C)c1C(=O)CC1CCNCC1
• InChI: InChI=1S/C31H31N5O2/c1-19-28(34-20(2)30(19)29(37)14-21-10-12-32-13-11-21)16-26-25-15-22(8-9-27(25)35-31(26)38)23-17-33-36(18-23)24-6-4-3-5-7-24/h3-9,15-18,21,32,34H,10-14H2,1-2H3,(H,35,38)/b26-16-
• InChIKey: BDOITODJPIZLGH-QQXSKIMKSA-N
• XLogP: 5.55
• TPSA: 91.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
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-[[3,5-dimethyl-4-(2-piperidin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(2-piperidin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one (CID 157315702) is (3Z)-3-[[3,5-dimethyl-4-(2-piperidin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one.

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

The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(2-piperidin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4)cc32)c(C)c1C(=O)CC1CCNCC1.

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

The InChIKey is BDOITODJPIZLGH-QQXSKIMKSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-19-28(34-20(2)30(19)29(37)14-21-10-12-32-13-11-21)16-26-25-15-22(8-9-27(25)35-31(26)38)23-17-33-36(18-23)24-6-4-3-5-7-24/h3-9,15-18,21,32,34H,10-14H2,1-2H3,(H,35,38)/b26-16-.

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

(3Z)-3-[[3,5-dimethyl-4-(2-piperidin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one has a molecular weight of 505.62 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3,5-dimethyl-4-(2-piperidin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 157315702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).