3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid

C33H31F2N3O4 — CID 167505680

IUPAC3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid
SMILESCc1c(Oc2ccc(F)c(-c3ncc([C@@]4(c5cccc(CCC(=O)O)c5)CCO[C@@H](C)C4)[nH]3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C33H31F2N3O4/c1-19-17-33(11-13-41-19,22-5-3-4-21(14-22)6-9-30(39)40)29-18-37-32(38-29)25-15-23(7-8-26(25)34)42-31-20(2)24-10-12-36-28(24)16-27(31)35/h3-5,7-8,10,12,14-16,18-19,36H,6,9,11,13,17H2,1-2H3,(H,37,38)(H,39,40)/t19-,33-/m0/s1
InChIKeyMBXUJDUHIAFXST-FPYOTAMTSA-N
MW571.62 g/mol
LogP7.44
Rot. Bonds8

About 3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid

3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid (PubChem CID 167505680) has the molecular formula C33H31F2N3O4 and a molecular weight of 571.62 g/mol. Its IUPAC name is 3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid
PubChem CID167505680
Molecular FormulaC33H31F2N3O4
Molecular Weight571.62 g/mol
Exact Mass571.23
IUPAC Name3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid
SMILESCc1c(Oc2ccc(F)c(-c3ncc([C@@]4(c5cccc(CCC(=O)O)c5)CCO[C@@H](C)C4)[nH]3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C33H31F2N3O4/c1-19-17-33(11-13-41-19,22-5-3-4-21(14-22)6-9-30(39)40)29-18-37-32(38-29)25-15-23(7-8-26(25)34)42-31-20(2)24-10-12-36-28(24)16-27(31)35/h3-5,7-8,10,12,14-16,18-19,36H,6,9,11,13,17H2,1-2H3,(H,37,38)(H,39,40)/t19-,33-/m0/s1
InChIKeyMBXUJDUHIAFXST-FPYOTAMTSA-N
XLogP7.44
TPSA100.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid (CID 167505680) is 3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid is Cc1c(Oc2ccc(F)c(-c3ncc([C@@]4(c5cccc(CCC(=O)O)c5)CCO[C@@H](C)C4)[nH]3)c2)c(F)cc2[nH]ccc12.
What is the InChIKey of 3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid?
The InChIKey is MBXUJDUHIAFXST-FPYOTAMTSA-N. The full InChI is InChI=1S/C33H31F2N3O4/c1-19-17-33(11-13-41-19,22-5-3-4-21(14-22)6-9-30(39)40)29-18-37-32(38-29)25-15-23(7-8-26(25)34)42-31-20(2)24-10-12-36-28(24)16-27(31)35/h3-5,7-8,10,12,14-16,18-19,36H,6,9,11,13,17H2,1-2H3,(H,37,38)(H,39,40)/t19-,33-/m0/s1.
What are the key properties of 3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid?
3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid has a molecular weight of 571.62 g/mol, XLogP of 7.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 167505680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).