4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate

C26H28FN3O3 — CID 67840685

IUPAC4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate
SMILESC=C(CCCOC(=O)N1CCc2ccccc21)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C26H28FN3O3/c1-18(5-4-16-32-26(31)30-15-12-19-6-2-3-7-23(19)30)29-13-10-20(11-14-29)25-22-9-8-21(27)17-24(22)33-28-25/h2-3,6-9,17,20H,1,4-5,10-16H2
InChIKeyCHQWRXSYUWIACP-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.64
Rot. Bonds6

About 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate

4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate (PubChem CID 67840685) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate
PubChem CID67840685
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate
SMILESC=C(CCCOC(=O)N1CCc2ccccc21)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C26H28FN3O3/c1-18(5-4-16-32-26(31)30-15-12-19-6-2-3-7-23(19)30)29-13-10-20(11-14-29)25-22-9-8-21(27)17-24(22)33-28-25/h2-3,6-9,17,20H,1,4-5,10-16H2
InChIKeyCHQWRXSYUWIACP-UHFFFAOYSA-N
XLogP5.64
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate?
The IUPAC name of 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate (CID 67840685) is 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate?
The canonical SMILES for 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate is C=C(CCCOC(=O)N1CCc2ccccc21)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate?
The InChIKey is CHQWRXSYUWIACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-18(5-4-16-32-26(31)30-15-12-19-6-2-3-7-23(19)30)29-13-10-20(11-14-29)25-22-9-8-21(27)17-24(22)33-28-25/h2-3,6-9,17,20H,1,4-5,10-16H2.
What are the key properties of 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate?
4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pent-4-enyl 2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 67840685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).