(3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one

C31H31FN4O3 — CID 22561776

About (3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one

(3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one (PubChem CID 22561776) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is (3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
• PubChem CID: 22561776
• Molecular Formula: C31H31FN4O3
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.24
• IUPAC Name: (3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
• SMILES: CC(=O)N1CCC(C(=O)N2CCCCc3[nH]c(/C=C4\C(=O)Nc5cccc(-c6cccc(F)c6)c54)cc32)CC1
• InChI: InChI=1S/C31H31FN4O3/c1-19(37)35-14-11-20(12-15-35)31(39)36-13-3-2-9-26-28(36)18-23(33-26)17-25-29-24(21-6-4-7-22(32)16-21)8-5-10-27(29)34-30(25)38/h4-8,10,16-18,20,33H,2-3,9,11-15H2,1H3,(H,34,38)/b25-17-
• InChIKey: MTTRGLKPVKDWMT-UQQQWYQISA-N
• XLogP: 5.24
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one (CID 22561776) is (3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one is CC(=O)N1CCC(C(=O)N2CCCCc3[nH]c(/C=C4\C(=O)Nc5cccc(-c6cccc(F)c6)c54)cc32)CC1.

What is the InChIKey of (3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one?

The InChIKey is MTTRGLKPVKDWMT-UQQQWYQISA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-19(37)35-14-11-20(12-15-35)31(39)36-13-3-2-9-26-28(36)18-23(33-26)17-25-29-24(21-6-4-7-22(32)16-21)8-5-10-27(29)34-30(25)38/h4-8,10,16-18,20,33H,2-3,9,11-15H2,1H3,(H,34,38)/b25-17-.

What are the key properties of (3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one?

(3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one has a molecular weight of 526.61 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-(1-acetylpiperidine-4-carbonyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepin-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one is sourced from PubChem (CID 22561776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).