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

C29H26FN3O4 — CID 29140973

IUPAC(2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](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)/t28-/m1/s1
InChIKeyGDIMQVLMGFDENU-MUUNZHRXSA-N
MW499.54 g/mol
LogP6.03
Rot. Bonds7

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

(2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (PubChem CID 29140973) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
PubChem CID29140973
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name(2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](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)/t28-/m1/s1
InChIKeyGDIMQVLMGFDENU-MUUNZHRXSA-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

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

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

Launch Full Analysis

Related Compounds

6-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]pyridine-3-carboxylic acid
CID 141522689
Bis(1H-2-indolyl)methanone deriv. 72
CID 5330566
6-Fluoro-3-{1-[3-(5-methoxy-1H-indol-6-yloxy)-propyl]-piperidin-4-yl}-benzo[d]isoxazole
CID 10387589
2-(5-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)-1H-indol-1-yl)acetic acid
CID 22504766
(5-Fluoro-1H-indol-2-yl)-[5-(2-piperidin-1-yl-ethoxy)-1H-indol-2-yl]-methanone
CID 11640048
2-(5-methoxy-1H-indol-3-yl)-N-[(5-quinolin-3-ylfuran-2-yl)methyl]ethanamine
CID 155519393
2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic Acid
CID 11656305
1-(5-methoxy-1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 56649562
4-(p-Fluorophenoxy)-1-(5-methoxyindol-3-ylglyoxyloyl)piperidine
CID 21428696
1-(5-Benzyloxyindol-3-ylglyoxyloyl)-4-(p-fluorophenoxy)piperidine
CID 21428716
2-[5-(3-carbazol-9-ylpropoxy)-1H-indol-3-yl]acetic acid
CID 51038932
3-[3-(6-Quinolinyloxy)propyl]-1H-indole-2-carboxylic acid
CID 71545646

Frequently Asked Questions

What is the IUPAC name of (2R)-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 (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (CID 29140973) is (2R)-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 (2R)-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 (2R)-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@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of (2R)-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-MUUNZHRXSA-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)/t28-/m1/s1.
What are the key properties of (2R)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
(2R)-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 (2R)-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 29140973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).