3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid

C28H27ClN2O4 — CID 11488726

IUPAC3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C28H27ClN2O4/c1-17-13-23(10-7-20(17)8-12-26(32)33)35-22-6-4-5-19(14-22)16-30-28(34)27-18(2)24-15-21(29)9-11-25(24)31(27)3/h4-7,9-11,13-15H,8,12,16H2,1-3H3,(H,30,34)(H,32,33)
InChIKeySYVYIPUEDUCDLG-UHFFFAOYSA-N
MW490.99 g/mol
LogP6.19
Rot. Bonds8

About 3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid

3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid (PubChem CID 11488726) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is 3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
PubChem CID11488726
Molecular FormulaC28H27ClN2O4
Molecular Weight490.99 g/mol
Exact Mass490.17
IUPAC Name3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C28H27ClN2O4/c1-17-13-23(10-7-20(17)8-12-26(32)33)35-22-6-4-5-19(14-22)16-30-28(34)27-18(2)24-15-21(29)9-11-25(24)31(27)3/h4-7,9-11,13-15H,8,12,16H2,1-3H3,(H,30,34)(H,32,33)
InChIKeySYVYIPUEDUCDLG-UHFFFAOYSA-N
XLogP6.19
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 56.19
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

4-(Acetylamino)phenyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 50204
(R)-3-(4-(3-(1-(5-chloro-1,3-dimethyl-1H-indole-2-carboxamido)ethyl)-5-fluorophenoxy)-2-ethylphenyl)propanoic acid
CID 24754924
Indomethacin-amide derivative, 21
CID 42618097
3-(4-(3-((4-chloro-1H-indole-2-carboxamido)methyl)phenoxy)-2-methylphenyl)propanoic acid
CID 44434354
3-(4-(3-((5-chloro-1H-indole-2-carboxamido)methyl)phenoxy)-2-methylphenyl)propanoic acid
CID 44434355
3-(4-(3-((6-chloro-1H-indole-2-carboxamido)methyl)phenoxy)-2-methylphenyl)propanoic acid
CID 44434356
3-(4-(3-((5-bromo-1H-indole-2-carboxamido)methyl)phenoxy)-2-methylphenyl)propanoic acid
CID 44434357
3-(4-(3-((7-bromo-1H-indole-2-carboxamido)methyl)phenoxy)-2-methylphenyl)propanoic acid
CID 44434358
3-(4-(3-((5,6-dichloro-1H-indole-2-carboxamido)methyl)phenoxy)-2-methylphenyl)propanoic acid
CID 44434359
3-(4-(3-((5-chloro-1-methyl-1H-indole-2-carboxamido)methyl)phenoxy)-2-methylphenyl)propanoic acid
CID 44434360
3-(4-(3-((5-chloro-3-methyl-1H-indole-2-carboxamido)methyl)phenoxy)-2-methylphenyl)propanoic acid
CID 44434361
(5-Chloro-3-{3-[2-(4-chloro-phenoxy)-ethyl]-4-oxo-3,4-dihydro-phthalazin-1-yl}-2-methyl-indol-1-yl)-acetic acid
CID 59753850

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid (CID 11488726) is 3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid is Cc1cc(Oc2cccc(CNC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid?
The InChIKey is SYVYIPUEDUCDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-17-13-23(10-7-20(17)8-12-26(32)33)35-22-6-4-5-19(14-22)16-30-28(34)27-18(2)24-15-21(29)9-11-25(24)31(27)3/h4-7,9-11,13-15H,8,12,16H2,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 490.99 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11488726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).