3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C31H29FN4O3 — CID 83279314

About 3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 83279314) has the molecular formula C31H29FN4O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is 3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 83279314
• Molecular Formula: C31H29FN4O3
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.22
• IUPAC Name: 3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: C=CCOc1cccc2c1cc(C(=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)n2Cc1cccc(F)c1
• InChI: InChI=1S/C31H29FN4O3/c1-2-17-39-29-12-6-11-26-24(29)19-28(35(26)20-21-7-5-8-22(32)18-21)30(37)34-15-13-23(14-16-34)36-27-10-4-3-9-25(27)33-31(36)38/h2-12,18-19,23H,1,13-17,20H2,(H,33,38)
• InChIKey: CYAGPHWBCIENQF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 72.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 83279314) is 3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is C=CCOc1cccc2c1cc(C(=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)n2Cc1cccc(F)c1.

What is the InChIKey of 3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is CYAGPHWBCIENQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3/c1-2-17-39-29-12-6-11-26-24(29)19-28(35(26)20-21-7-5-8-22(32)18-21)30(37)34-15-13-23(14-16-34)36-27-10-4-3-9-25(27)33-31(36)38/h2-12,18-19,23H,1,13-17,20H2,(H,33,38).

What are the key properties of 3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 524.60 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 83279314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).