3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane

C31H34ClFN2O4 — CID 143058664

IUPAC3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane
SMILESCC.Cc1cc(Oc2cc(F)cc(C(C)NC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C29H28ClFN2O4.C2H6/c1-16-11-23(8-5-19(16)6-10-27(34)35)37-24-13-20(12-22(31)15-24)18(3)32-29(36)28-17(2)25-14-21(30)7-9-26(25)33(28)4;1-2/h5,7-9,11-15,18H,6,10H2,1-4H3,(H,32,36)(H,34,35);1-2H3
InChIKeyIZQHMOOBLIONAH-UHFFFAOYSA-N
MW553.07 g/mol
LogP7.91
Rot. Bonds8

About 3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane

3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane (PubChem CID 143058664) has the molecular formula C31H34ClFN2O4 and a molecular weight of 553.07 g/mol. Its IUPAC name is 3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane
PubChem CID143058664
Molecular FormulaC31H34ClFN2O4
Molecular Weight553.07 g/mol
Exact Mass552.22
IUPAC Name3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane
SMILESCC.Cc1cc(Oc2cc(F)cc(C(C)NC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C29H28ClFN2O4.C2H6/c1-16-11-23(8-5-19(16)6-10-27(34)35)37-24-13-20(12-22(31)15-24)18(3)32-29(36)28-17(2)25-14-21(30)7-9-26(25)33(28)4;1-2/h5,7-9,11-15,18H,6,10H2,1-4H3,(H,32,36)(H,34,35);1-2H3
InChIKeyIZQHMOOBLIONAH-UHFFFAOYSA-N
XLogP7.91
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 58853803
3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid
CID 69115921
3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 58853595
3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 11477172
3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853620
3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 143058657
3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 143058784
2-ethenyl-3-[(E)-2-fluoroprop-1-enyl]-2,4-dimethyl-1,3-dihydropyrrole-5-carbaldehyde;3-[4-[3-fluoro-5-[(1S)-1-(methylamino)ethyl]phenoxy]-2-methylphenyl]propanoic acid
CID 143058695
3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
CID 143058694
2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853688
3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 58853701
3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid
CID 58753663

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane?
The IUPAC name of 3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane (CID 143058664) is 3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane.
What is the SMILES notation for 3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane?
The canonical SMILES for 3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane is CC.Cc1cc(Oc2cc(F)cc(C(C)NC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane?
The InChIKey is IZQHMOOBLIONAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2O4.C2H6/c1-16-11-23(8-5-19(16)6-10-27(34)35)37-24-13-20(12-22(31)15-24)18(3)32-29(36)28-17(2)25-14-21(30)7-9-26(25)33(28)4;1-2/h5,7-9,11-15,18H,6,10H2,1-4H3,(H,32,36)(H,34,35);1-2H3.
What are the key properties of 3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane?
3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane has a molecular weight of 553.07 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane is sourced from PubChem (CID 143058664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).