3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid

C23H25FN4O3 — CID 22714445

IUPAC3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)c1c[nH]c2cc(OCCCNC3=NCCN3)ccc12
InChIInChI=1S/C23H25FN4O3/c24-16-4-2-15(3-5-16)19(13-22(29)30)20-14-28-21-12-17(6-7-18(20)21)31-11-1-8-25-23-26-9-10-27-23/h2-7,12,14,19,28H,1,8-11,13H2,(H,29,30)(H2,25,26,27)
InChIKeyVZLAWLMHLKDXOG-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.23
Rot. Bonds9

About 3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid

3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 22714445) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID22714445
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)c1c[nH]c2cc(OCCCNC3=NCCN3)ccc12
InChIInChI=1S/C23H25FN4O3/c24-16-4-2-15(3-5-16)19(13-22(29)30)20-14-28-21-12-17(6-7-18(20)21)31-11-1-8-25-23-26-9-10-27-23/h2-7,12,14,19,28H,1,8-11,13H2,(H,29,30)(H2,25,26,27)
InChIKeyVZLAWLMHLKDXOG-UHFFFAOYSA-N
XLogP3.23
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
CID 158690897
3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
CID 22714470
3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid
CID 22714539
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide
CID 10506132
N-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-4,5-dihydro-1H-imidazol-2-amine
CID 59238879
3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid
CID 10113462
2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid
CID 22714548
3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid
CID 10277559
1-[2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropyl)urea
CID 50801399
ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate
CID 86586121
3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid
CID 139943222

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid (CID 22714445) is 3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(c1ccc(F)cc1)c1c[nH]c2cc(OCCCNC3=NCCN3)ccc12.
What is the InChIKey of 3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is VZLAWLMHLKDXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c24-16-4-2-15(3-5-16)19(13-22(29)30)20-14-28-21-12-17(6-7-18(20)21)31-11-1-8-25-23-26-9-10-27-23/h2-7,12,14,19,28H,1,8-11,13H2,(H,29,30)(H2,25,26,27).
What are the key properties of 3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid?
3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 424.48 g/mol, XLogP of 3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 22714445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).