N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid

C22H39B3FN5O4 — CID 20697046

IUPACN-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid
SMILESCB(O)NCCCN(CCCN(CCCNC(=O)Cc1c[nH]c2ccc(F)cc12)B(C)O)B(C)O
InChIInChI=1S/C22H39B3FN5O4/c1-23(33)29-10-5-12-31(25(3)35)14-6-13-30(24(2)34)11-4-9-27-22(32)15-18-17-28-21-8-7-19(26)16-20(18)21/h7-8,16-17,28-29,33-35H,4-6,9-15H2,1-3H3,(H,27,32)
InChIKeyLKTLICPBHGCSDU-UHFFFAOYSA-N
MW489.02 g/mol
LogP0.66
Rot. Bonds17

About N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid

N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid (PubChem CID 20697046) has the molecular formula C22H39B3FN5O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid
PubChem CID20697046
Molecular FormulaC22H39B3FN5O4
Molecular Weight489.02 g/mol
Exact Mass489.33
IUPAC NameN-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid
SMILESCB(O)NCCCN(CCCN(CCCNC(=O)Cc1c[nH]c2ccc(F)cc12)B(C)O)B(C)O
InChIInChI=1S/C22H39B3FN5O4/c1-23(33)29-10-5-12-31(25(3)35)14-6-13-30(24(2)34)11-4-9-27-22(32)15-18-17-28-21-8-7-19(26)16-20(18)21/h7-8,16-17,28-29,33-35H,4-6,9-15H2,1-3H3,(H,27,32)
InChIKeyLKTLICPBHGCSDU-UHFFFAOYSA-N
XLogP0.66
TPSA124.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid with MolForge

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Related Compounds

2-(5-fluoro-1H-indol-3-yl)-N-propylacetamide
CID 110700222
N-(2-aminoethyl)-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 110833777
2-(5-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)acetamide
CID 110700233
2-(5-fluoro-1H-indol-3-yl)-N-[3-[3-[3-[4-[3-(methylamino)propylamino]butylamino]propylamino]propylamino]propyl]acetamide
CID 54519508
N-[2-(dimethylamino)ethyl]-2-(6-fluoro-1H-indol-3-yl)acetamide
CID 113209367
2-(5-fluoro-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110700223
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 112513932
N-[2-(2,4-dichlorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 113209285
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111424366
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(3-fluorophenyl)acetamide
CID 110731491
N-(3-acetamidopropyl)-2-(5-chloro-1H-indol-3-yl)acetamide
CID 110630730
N-[4-(diethylamino)phenyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 113209328

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid?
The IUPAC name of N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid (CID 20697046) is N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid.
What is the SMILES notation for N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid?
The canonical SMILES for N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid is CB(O)NCCCN(CCCN(CCCNC(=O)Cc1c[nH]c2ccc(F)cc12)B(C)O)B(C)O.
What is the InChIKey of N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid?
The InChIKey is LKTLICPBHGCSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39B3FN5O4/c1-23(33)29-10-5-12-31(25(3)35)14-6-13-30(24(2)34)11-4-9-27-22(32)15-18-17-28-21-8-7-19(26)16-20(18)21/h7-8,16-17,28-29,33-35H,4-6,9-15H2,1-3H3,(H,27,32).
What are the key properties of N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid?
N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid has a molecular weight of 489.02 g/mol, XLogP of 0.66, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]propyl]-N-[3-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]amino]propyl]amino]propyl]-methylboronamidic acid is sourced from PubChem (CID 20697046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).