methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid

C21H28BN3O4 — CID 59917848

IUPACmethyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid
SMILESCCCN(CCOc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1)B(C)O
InChIInChI=1S/C21H28BN3O4/c1-3-11-25(22(2)28)12-13-29-16-9-7-15(8-10-16)24-21(27)17-14-23-18-5-4-6-19(26)20(17)18/h7-10,14,23,28H,3-6,11-13H2,1-2H3,(H,24,27)
InChIKeyIYGWIJPOFIFQLI-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.99
Rot. Bonds9

About methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid

methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid (PubChem CID 59917848) has the molecular formula C21H28BN3O4 and a molecular weight of 397.28 g/mol. Its IUPAC name is methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid.

Molecular Properties

Compound Namemethyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid
PubChem CID59917848
Molecular FormulaC21H28BN3O4
Molecular Weight397.28 g/mol
Exact Mass397.22
IUPAC Namemethyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid
SMILESCCCN(CCOc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1)B(C)O
InChIInChI=1S/C21H28BN3O4/c1-3-11-25(22(2)28)12-13-29-16-9-7-15(8-10-16)24-21(27)17-14-23-18-5-4-6-19(26)20(17)18/h7-10,14,23,28H,3-6,11-13H2,1-2H3,(H,24,27)
InChIKeyIYGWIJPOFIFQLI-UHFFFAOYSA-N
XLogP2.99
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-hydroxyethoxy)phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide
CID 59983939
4-oxo-N-pyridin-4-yl-1,5,6,7-tetrahydroindole-3-carboxamide
CID 18696546
4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide
CID 91400095
N-[4-(2-aminopropyl)phenyl]-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
CID 59917838
N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid
CID 59917836
N-(4-pentan-2-yloxyphenyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-3-carboxamide
CID 91191686
N-[4-(4-ethoxyphenoxy)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 24575649
N-(4-propoxyphenyl)-1H-pyrazole-4-carboxamide
CID 62328004
N-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindazole-3-carboxamide
CID 10155272
N-(4-ethoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388915
4-methoxyimino-N-[4-[2-(propylamino)ethoxy]phenyl]-1,5,6,7-tetrahydroindazole-3-carboxamide
CID 158879158
N-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide
CID 10222385

Frequently Asked Questions

What is the IUPAC name of methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid?
The IUPAC name of methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid (CID 59917848) is methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid.
What is the SMILES notation for methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid?
The canonical SMILES for methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid is CCCN(CCOc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1)B(C)O.
What is the InChIKey of methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid?
The InChIKey is IYGWIJPOFIFQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BN3O4/c1-3-11-25(22(2)28)12-13-29-16-9-7-15(8-10-16)24-21(27)17-14-23-18-5-4-6-19(26)20(17)18/h7-10,14,23,28H,3-6,11-13H2,1-2H3,(H,24,27).
What are the key properties of methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid?
methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid has a molecular weight of 397.28 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid is sourced from PubChem (CID 59917848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).