3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid

C19H21N3O3 — CID 122088927

IUPAC3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid
SMILESCN1CCc2ccc(NC(=O)Nc3cccc(CCC(=O)O)c3)cc21
InChIInChI=1S/C19H21N3O3/c1-22-10-9-14-6-7-16(12-17(14)22)21-19(25)20-15-4-2-3-13(11-15)5-8-18(23)24/h2-4,6-7,11-12H,5,8-10H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyXWTTWZUGKGJGPY-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.34
Rot. Bonds5

About 3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid

3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid (PubChem CID 122088927) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid
PubChem CID122088927
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid
SMILESCN1CCc2ccc(NC(=O)Nc3cccc(CCC(=O)O)c3)cc21
InChIInChI=1S/C19H21N3O3/c1-22-10-9-14-6-7-16(12-17(14)22)21-19(25)20-15-4-2-3-13(11-15)5-8-18(23)24/h2-4,6-7,11-12H,5,8-10H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyXWTTWZUGKGJGPY-UHFFFAOYSA-N
XLogP3.34
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
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CID 115339448
3-[3-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122094646
3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid
CID 122089802
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3,3-dimethyl-N-(1-methyl-2,3-dihydroindol-6-yl)butanamide
CID 110729245
3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid
CID 115339440
2-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]propanamide
CID 175745823
1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea
CID 124854418
3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid
CID 120613822
2,2,2-trifluoro-N-(1-methyl-2,3-dihydroindol-6-yl)acetamide
CID 153408429
3-(1-ethyl-2,3-dihydroindol-6-yl)propanoic acid
CID 115105873

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid (CID 122088927) is 3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid is CN1CCc2ccc(NC(=O)Nc3cccc(CCC(=O)O)c3)cc21.
What is the InChIKey of 3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid?
The InChIKey is XWTTWZUGKGJGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-22-10-9-14-6-7-16(12-17(14)22)21-19(25)20-15-4-2-3-13(11-15)5-8-18(23)24/h2-4,6-7,11-12H,5,8-10H2,1H3,(H,23,24)(H2,20,21,25).
What are the key properties of 3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid?
3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid has a molecular weight of 339.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122088927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).