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

C25H26FN3O3 — CID 69447552

IUPACmethyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CCCN2CCC(c3noc4cc(F)ccc34)CC2)c2ccccc12
InChIInChI=1S/C25H26FN3O3/c1-31-25(30)21-16-29(22-6-3-2-5-19(21)22)12-4-11-28-13-9-17(10-14-28)24-20-8-7-18(26)15-23(20)32-27-24/h2-3,5-8,15-17H,4,9-14H2,1H3
InChIKeyLSVAFLYMYJKJRU-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-3-carboxylate

methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-3-carboxylate (PubChem CID 69447552) 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-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-3-carboxylate
PubChem CID69447552
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-3-carboxylate
SMILESCOC(=O)c1cn(CCCN2CCC(c3noc4cc(F)ccc34)CC2)c2ccccc12
InChIInChI=1S/C25H26FN3O3/c1-31-25(30)21-16-29(22-6-3-2-5-19(21)22)12-4-11-28-13-9-17(10-14-28)24-20-8-7-18(26)15-23(20)32-27-24/h2-3,5-8,15-17H,4,9-14H2,1H3
InChIKeyLSVAFLYMYJKJRU-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

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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-3-carboxylate?
The IUPAC name of methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-3-carboxylate (CID 69447552) is methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-3-carboxylate is COC(=O)c1cn(CCCN2CCC(c3noc4cc(F)ccc34)CC2)c2ccccc12.
What is the InChIKey of methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-3-carboxylate?
The InChIKey is LSVAFLYMYJKJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-31-25(30)21-16-29(22-6-3-2-5-19(21)22)12-4-11-28-13-9-17(10-14-28)24-20-8-7-18(26)15-23(20)32-27-24/h2-3,5-8,15-17H,4,9-14H2,1H3.
What are the key properties of methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-3-carboxylate?
methyl 1-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]indole-3-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-3-carboxylate is sourced from PubChem (CID 69447552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).