[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate

C31H30FN3O5 — CID 10530555

IUPAC[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate
SMILESO=C(OCC(CN1CCC(c2noc3cc(F)ccc23)CC1)c1ccccc1)N1CCc2c1ccc1c2OCO1
InChIInChI=1S/C31H30FN3O5/c32-23-6-7-25-28(16-23)40-33-29(25)21-10-13-34(14-11-21)17-22(20-4-2-1-3-5-20)18-37-31(36)35-15-12-24-26(35)8-9-27-30(24)39-19-38-27/h1-9,16,21-22H,10-15,17-19H2
InChIKeyMBSJYKBXHIZXTE-UHFFFAOYSA-N
MW543.60 g/mol
LogP5.86
Rot. Bonds6

About [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate

[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate (PubChem CID 10530555) has the molecular formula C31H30FN3O5 and a molecular weight of 543.60 g/mol. Its IUPAC name is [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate.

Molecular Properties

Compound Name[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate
PubChem CID10530555
Molecular FormulaC31H30FN3O5
Molecular Weight543.60 g/mol
Exact Mass543.22
IUPAC Name[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate
SMILESO=C(OCC(CN1CCC(c2noc3cc(F)ccc23)CC1)c1ccccc1)N1CCc2c1ccc1c2OCO1
InChIInChI=1S/C31H30FN3O5/c32-23-6-7-25-28(16-23)40-33-29(25)21-10-13-34(14-11-21)17-22(20-4-2-1-3-5-20)18-37-31(36)35-15-12-24-26(35)8-9-27-30(24)39-19-38-27/h1-9,16,21-22H,10-15,17-19H2
InChIKeyMBSJYKBXHIZXTE-UHFFFAOYSA-N
XLogP5.86
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate?
The IUPAC name of [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate (CID 10530555) is [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate.
What is the SMILES notation for [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate?
The canonical SMILES for [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate is O=C(OCC(CN1CCC(c2noc3cc(F)ccc23)CC1)c1ccccc1)N1CCc2c1ccc1c2OCO1.
What is the InChIKey of [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate?
The InChIKey is MBSJYKBXHIZXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5/c32-23-6-7-25-28(16-23)40-33-29(25)21-10-13-34(14-11-21)17-22(20-4-2-1-3-5-20)18-37-31(36)35-15-12-24-26(35)8-9-27-30(24)39-19-38-27/h1-9,16,21-22H,10-15,17-19H2.
What are the key properties of [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate?
[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate has a molecular weight of 543.60 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-phenylpropyl] 7,8-dihydro-[1,3]dioxolo[4,5-e]indole-6-carboxylate is sourced from PubChem (CID 10530555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).