3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid

C29H28F2N2O4 — CID 58853620

IUPAC3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid
SMILESCCC(NC(=O)c1[nH]c2ccc(F)cc2c1C)c1cc(F)cc(Oc2ccc(CCC(=O)O)c(C)c2)c1
InChIInChI=1S/C29H28F2N2O4/c1-4-25(33-29(36)28-17(3)24-15-20(30)7-9-26(24)32-28)19-12-21(31)14-23(13-19)37-22-8-5-18(16(2)11-22)6-10-27(34)35/h5,7-9,11-15,25,32H,4,6,10H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyGZPHAEARVZDUPN-UHFFFAOYSA-N
MW506.55 g/mol
LogP6.75
Rot. Bonds9

About 3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid

3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid (PubChem CID 58853620) has the molecular formula C29H28F2N2O4 and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid
PubChem CID58853620
Molecular FormulaC29H28F2N2O4
Molecular Weight506.55 g/mol
Exact Mass506.20
IUPAC Name3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid
SMILESCCC(NC(=O)c1[nH]c2ccc(F)cc2c1C)c1cc(F)cc(Oc2ccc(CCC(=O)O)c(C)c2)c1
InChIInChI=1S/C29H28F2N2O4/c1-4-25(33-29(36)28-17(3)24-15-20(30)7-9-26(24)32-28)19-12-21(31)14-23(13-19)37-22-8-5-18(16(2)11-22)6-10-27(34)35/h5,7-9,11-15,25,32H,4,6,10H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyGZPHAEARVZDUPN-UHFFFAOYSA-N
XLogP6.75
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid (CID 58853620) is 3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid is CCC(NC(=O)c1[nH]c2ccc(F)cc2c1C)c1cc(F)cc(Oc2ccc(CCC(=O)O)c(C)c2)c1.
What is the InChIKey of 3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid?
The InChIKey is GZPHAEARVZDUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O4/c1-4-25(33-29(36)28-17(3)24-15-20(30)7-9-26(24)32-28)19-12-21(31)14-23(13-19)37-22-8-5-18(16(2)11-22)6-10-27(34)35/h5,7-9,11-15,25,32H,4,6,10H2,1-3H3,(H,33,36)(H,34,35).
What are the key properties of 3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 506.55 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58853620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).