3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid

C21H23N3O5 — CID 122089802

IUPAC3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid
SMILESCOCC(=O)N1CCc2c(NC(=O)Nc3cccc(CCC(=O)O)c3)cccc21
InChIInChI=1S/C21H23N3O5/c1-29-13-19(25)24-11-10-16-17(6-3-7-18(16)24)23-21(28)22-15-5-2-4-14(12-15)8-9-20(26)27/h2-7,12H,8-11,13H2,1H3,(H,26,27)(H2,22,23,28)
InChIKeyGFNHDVYLLDMCMG-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.88
Rot. Bonds7

About 3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid

3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122089802) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid
PubChem CID122089802
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid
SMILESCOCC(=O)N1CCc2c(NC(=O)Nc3cccc(CCC(=O)O)c3)cccc21
InChIInChI=1S/C21H23N3O5/c1-29-13-19(25)24-11-10-16-17(6-3-7-18(16)24)23-21(28)22-15-5-2-4-14(12-15)8-9-20(26)27/h2-7,12H,8-11,13H2,1H3,(H,26,27)(H2,22,23,28)
InChIKeyGFNHDVYLLDMCMG-UHFFFAOYSA-N
XLogP2.88
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid with MolForge

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Related Compounds

1-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid
CID 146135997
3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076921
3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid
CID 122088927
1-[4-[(2,6-dimethyl-4-pyridinyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone
CID 167849916
3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid
CID 122091291
3-[3-[(2-propoxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122074318
3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122079144
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122089674
4-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]butanoic acid
CID 82260139
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid (CID 122089802) is 3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid is COCC(=O)N1CCc2c(NC(=O)Nc3cccc(CCC(=O)O)c3)cccc21.
What is the InChIKey of 3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is GFNHDVYLLDMCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-29-13-19(25)24-11-10-16-17(6-3-7-18(16)24)23-21(28)22-15-5-2-4-14(12-15)8-9-20(26)27/h2-7,12H,8-11,13H2,1H3,(H,26,27)(H2,22,23,28).
What are the key properties of 3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122089802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).