2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

C29H26FN3O4 — CID 42653260

IUPAC2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESO=C(O)C(c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C29H26FN3O4/c30-20-6-8-22-26(14-20)37-32-27(22)19-10-12-33(13-11-19)28(29(34)35)24-16-31-25-9-7-21(15-23(24)25)36-17-18-4-2-1-3-5-18/h1-9,14-16,19,28,31H,10-13,17H2,(H,34,35)
InChIKeyGDIMQVLMGFDENU-UHFFFAOYSA-N
MW499.54 g/mol
LogP6.03
Rot. Bonds7

About 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (PubChem CID 42653260) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
PubChem CID42653260
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESO=C(O)C(c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C29H26FN3O4/c30-20-6-8-22-26(14-20)37-32-27(22)19-10-12-33(13-11-19)28(29(34)35)24-16-31-25-9-7-21(15-23(24)25)36-17-18-4-2-1-3-5-18/h1-9,14-16,19,28,31H,10-13,17H2,(H,34,35)
InChIKeyGDIMQVLMGFDENU-UHFFFAOYSA-N
XLogP6.03
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (CID 42653260) is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid is O=C(O)C(c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The InChIKey is GDIMQVLMGFDENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4/c30-20-6-8-22-26(14-20)37-32-27(22)19-10-12-33(13-11-19)28(29(34)35)24-16-31-25-9-7-21(15-23(24)25)36-17-18-4-2-1-3-5-18/h1-9,14-16,19,28,31H,10-13,17H2,(H,34,35).
What are the key properties of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid has a molecular weight of 499.54 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42653260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).