3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid

C30H30ClFN2O4 — CID 58853803

IUPAC3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(Oc2cc(F)cc([C@H](C)NC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C30H30ClFN2O4/c1-5-19-13-24(9-6-20(19)7-11-28(35)36)38-25-14-21(12-23(32)16-25)18(3)33-30(37)29-17(2)26-15-22(31)8-10-27(26)34(29)4/h6,8-10,12-16,18H,5,7,11H2,1-4H3,(H,33,37)(H,35,36)/t18-/m0/s1
InChIKeyOLSUHVQNYCQQTK-SFHVURJKSA-N
MW537.03 g/mol
LogP7.14
Rot. Bonds9

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

3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid (PubChem CID 58853803) has the molecular formula C30H30ClFN2O4 and a molecular weight of 537.03 g/mol. Its IUPAC name is 3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
PubChem CID58853803
Molecular FormulaC30H30ClFN2O4
Molecular Weight537.03 g/mol
Exact Mass536.19
IUPAC Name3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(Oc2cc(F)cc([C@H](C)NC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C30H30ClFN2O4/c1-5-19-13-24(9-6-20(19)7-11-28(35)36)38-25-14-21(12-23(32)16-25)18(3)33-30(37)29-17(2)26-15-22(31)8-10-27(26)34(29)4/h6,8-10,12-16,18H,5,7,11H2,1-4H3,(H,33,37)(H,35,36)/t18-/m0/s1
InChIKeyOLSUHVQNYCQQTK-SFHVURJKSA-N
XLogP7.14
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.03
LogP ≤ 57.14
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-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane
CID 143058664
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
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-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 58853701
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
3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 69115015
3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 58853595
3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853620
3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
CID 58853748
3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 11477172
3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 143058754

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid (CID 58853803) is 3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid is CCc1cc(Oc2cc(F)cc([C@H](C)NC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid?
The InChIKey is OLSUHVQNYCQQTK-SFHVURJKSA-N. The full InChI is InChI=1S/C30H30ClFN2O4/c1-5-19-13-24(9-6-20(19)7-11-28(35)36)38-25-14-21(12-23(32)16-25)18(3)33-30(37)29-17(2)26-15-22(31)8-10-27(26)34(29)4/h6,8-10,12-16,18H,5,7,11H2,1-4H3,(H,33,37)(H,35,36)/t18-/m0/s1.
What are the key properties of 3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid?
3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid has a molecular weight of 537.03 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid is sourced from PubChem (CID 58853803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).