3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide

C22H27N3O2 — CID 119784082

IUPAC3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide
SMILESCC(C(=O)NCCCC(=O)N1CCc2ccccc21)C(N)c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-16(21(23)18-9-3-2-4-10-18)22(27)24-14-7-12-20(26)25-15-13-17-8-5-6-11-19(17)25/h2-6,8-11,16,21H,7,12-15,23H2,1H3,(H,24,27)
InChIKeyXBZOMVISPNQEFU-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.81
Rot. Bonds7

About 3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide

3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide (PubChem CID 119784082) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide
PubChem CID119784082
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide
SMILESCC(C(=O)NCCCC(=O)N1CCc2ccccc21)C(N)c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-16(21(23)18-9-3-2-4-10-18)22(27)24-14-7-12-20(26)25-15-13-17-8-5-6-11-19(17)25/h2-6,8-11,16,21H,7,12-15,23H2,1H3,(H,24,27)
InChIKeyXBZOMVISPNQEFU-UHFFFAOYSA-N
XLogP2.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]acetamide
CID 47109240
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111560368
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid
CID 80552213
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine
CID 111827403
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119850097
1-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]cyclohexane-1-carboxamide
CID 119323918
3-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide;trihydrochloride
CID 119901081
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide
CID 55535580
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410242
1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea
CID 23574254

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide?
The IUPAC name of 3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide (CID 119784082) is 3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide.
What is the SMILES notation for 3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide?
The canonical SMILES for 3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide is CC(C(=O)NCCCC(=O)N1CCc2ccccc21)C(N)c1ccccc1.
What is the InChIKey of 3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide?
The InChIKey is XBZOMVISPNQEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-16(21(23)18-9-3-2-4-10-18)22(27)24-14-7-12-20(26)25-15-13-17-8-5-6-11-19(17)25/h2-6,8-11,16,21H,7,12-15,23H2,1H3,(H,24,27).
What are the key properties of 3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide?
3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide has a molecular weight of 365.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide is sourced from PubChem (CID 119784082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).