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

C31H29FN4O3 — CID 83279314

IUPAC3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)n2Cc1cccc(F)c1
InChIInChI=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)
InChIKeyCYAGPHWBCIENQF-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.51
Rot. Bonds7

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 Name3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID83279314
Molecular FormulaC31H29FN4O3
Molecular Weight524.60 g/mol
Exact Mass524.22
IUPAC Name3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)n2Cc1cccc(F)c1
InChIInChI=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)
InChIKeyCYAGPHWBCIENQF-UHFFFAOYSA-N
XLogP5.51
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).