methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate

C25H26FN3O3 — CID 46830414

IUPACmethyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2ccn(CCCN3CCC(c4noc5cc(F)ccc45)CC3)c2c1
InChIInChI=1S/C25H26FN3O3/c1-31-25(30)19-4-3-17-9-14-29(22(17)15-19)11-2-10-28-12-7-18(8-13-28)24-21-6-5-20(26)16-23(21)32-27-24/h3-6,9,14-16,18H,2,7-8,10-13H2,1H3
InChIKeyIMHVZNDCYZIXER-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.98
Rot. Bonds6

About methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate

methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate (PubChem CID 46830414) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate
PubChem CID46830414
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Namemethyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2ccn(CCCN3CCC(c4noc5cc(F)ccc45)CC3)c2c1
InChIInChI=1S/C25H26FN3O3/c1-31-25(30)19-4-3-17-9-14-29(22(17)15-19)11-2-10-28-12-7-18(8-13-28)24-21-6-5-20(26)16-23(21)32-27-24/h3-6,9,14-16,18H,2,7-8,10-13H2,1H3
InChIKeyIMHVZNDCYZIXER-UHFFFAOYSA-N
XLogP4.98
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]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 methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate?
The IUPAC name of methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate (CID 46830414) is methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate?
The canonical SMILES for methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate is COC(=O)c1ccc2ccn(CCCN3CCC(c4noc5cc(F)ccc45)CC3)c2c1.
What is the InChIKey of methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate?
The InChIKey is IMHVZNDCYZIXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-31-25(30)19-4-3-17-9-14-29(22(17)15-19)11-2-10-28-12-7-18(8-13-28)24-21-6-5-20(26)16-23(21)32-27-24/h3-6,9,14-16,18H,2,7-8,10-13H2,1H3.
What are the key properties of methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate?
methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-6-carboxylate is sourced from PubChem (CID 46830414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).