(2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid

C23H22FN3O4 — CID 29140749

IUPAC(2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1cccc2c([C@H](C(=O)O)N3CCC(c4noc5cc(F)ccc45)CC3)c[nH]c12
InChIInChI=1S/C23H22FN3O4/c1-30-18-4-2-3-15-17(12-25-21(15)18)22(23(28)29)27-9-7-13(8-10-27)20-16-6-5-14(24)11-19(16)31-26-20/h2-6,11-13,22,25H,7-10H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyOMVHCACLSCRTGD-JOCHJYFZSA-N
MW423.44 g/mol
LogP4.46
Rot. Bonds5

About (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid

(2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid (PubChem CID 29140749) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
PubChem CID29140749
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name(2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1cccc2c([C@H](C(=O)O)N3CCC(c4noc5cc(F)ccc45)CC3)c[nH]c12
InChIInChI=1S/C23H22FN3O4/c1-30-18-4-2-3-15-17(12-25-21(15)18)22(23(28)29)27-9-7-13(8-10-27)20-16-6-5-14(24)11-19(16)31-26-20/h2-6,11-13,22,25H,7-10H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyOMVHCACLSCRTGD-JOCHJYFZSA-N
XLogP4.46
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid (CID 29140749) is (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid is COc1cccc2c([C@H](C(=O)O)N3CCC(c4noc5cc(F)ccc45)CC3)c[nH]c12.
What is the InChIKey of (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The InChIKey is OMVHCACLSCRTGD-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-30-18-4-2-3-15-17(12-25-21(15)18)22(23(28)29)27-9-7-13(8-10-27)20-16-6-5-14(24)11-19(16)31-26-20/h2-6,11-13,22,25H,7-10H2,1H3,(H,28,29)/t22-/m1/s1.
What are the key properties of (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
(2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid has a molecular weight of 423.44 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29140749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).