2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid

C21H22N2O4 — CID 119233763

IUPAC2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid
SMILESCC(=O)N1CCc2cc(C(=O)NCC(Cc3ccccc3)C(=O)O)ccc21
InChIInChI=1S/C21H22N2O4/c1-14(24)23-10-9-16-12-17(7-8-19(16)23)20(25)22-13-18(21(26)27)11-15-5-3-2-4-6-15/h2-8,12,18H,9-11,13H2,1H3,(H,22,25)(H,26,27)
InChIKeyUUMLPUAVPYAZFV-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.27
Rot. Bonds6

About 2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid

2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid (PubChem CID 119233763) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid
PubChem CID119233763
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid
SMILESCC(=O)N1CCc2cc(C(=O)NCC(Cc3ccccc3)C(=O)O)ccc21
InChIInChI=1S/C21H22N2O4/c1-14(24)23-10-9-16-12-17(7-8-19(16)23)20(25)22-13-18(21(26)27)11-15-5-3-2-4-6-15/h2-8,12,18H,9-11,13H2,1H3,(H,22,25)(H,26,27)
InChIKeyUUMLPUAVPYAZFV-UHFFFAOYSA-N
XLogP2.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]acetate
CID 30581650
1-acetyl-N-[2-(furan-2-carbonylamino)ethyl]-2,3-dihydroindole-5-carboxamide
CID 43049282
1-acetyl-N-[(2R)-1-(4-phenylphenyl)propan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 51959933
3-[4-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541330
1-acetyl-N,N-dibenzyl-2,3-dihydroindole-5-carboxamide
CID 51271981
1-acetyl-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 24550296
1-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3-dihydroindole-5-carboxamide
CID 51865035
1-acetyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 46412762
3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119218926
1-acetyl-N-(3-aminopropyl)-2,3-dihydroindole-5-carboxamide
CID 119259829
1-acetyl-N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2,3-dihydroindole-5-carboxamide
CID 97086803
1-acetyl-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydroindole-5-carboxamide
CID 30523873

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid (CID 119233763) is 2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid is CC(=O)N1CCc2cc(C(=O)NCC(Cc3ccccc3)C(=O)O)ccc21.
What is the InChIKey of 2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid?
The InChIKey is UUMLPUAVPYAZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(24)23-10-9-16-12-17(7-8-19(16)23)20(25)22-13-18(21(26)27)11-15-5-3-2-4-6-15/h2-8,12,18H,9-11,13H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid?
2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 119233763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).