3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid

C24H26N4O3 — CID 22714539

IUPAC3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(CC(=O)O)c1c[nH]c2cc(OCCCNc3ncc[nH]3)ccc12
InChIInChI=1S/C24H26N4O3/c1-16-5-2-3-6-18(16)20(14-23(29)30)21-15-28-22-13-17(7-8-19(21)22)31-12-4-9-25-24-26-10-11-27-24/h2-3,5-8,10-11,13,15,20,28H,4,9,12,14H2,1H3,(H,29,30)(H2,25,26,27)
InChIKeyHORPLQIQPFPIJD-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.69
Rot. Bonds10

About 3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid

3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid (PubChem CID 22714539) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid
PubChem CID22714539
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(CC(=O)O)c1c[nH]c2cc(OCCCNc3ncc[nH]3)ccc12
InChIInChI=1S/C24H26N4O3/c1-16-5-2-3-6-18(16)20(14-23(29)30)21-15-28-22-13-17(7-8-19(21)22)31-12-4-9-25-24-26-10-11-27-24/h2-3,5-8,10-11,13,15,20,28H,4,9,12,14H2,1H3,(H,29,30)(H2,25,26,27)
InChIKeyHORPLQIQPFPIJD-UHFFFAOYSA-N
XLogP4.69
TPSA103.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid
CID 22714445
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-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid
CID 123624290
3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid
CID 10277559
3-(2-chlorophenyl)-3-(1H-indol-3-yl)-N-(3-methoxypropyl)propanamide
CID 42803966
2-(3,4-dimethylphenoxy)-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]acetamide
CID 35129958
ethyl 3-(6-phenylmethoxy-1H-indol-3-yl)-3-([1,2]thiazolo[4,5-c]pyridin-4-yl)propanoate
CID 22714557
2-[(2-methyl-3-phenyl-1H-indol-6-yl)oxy]ethylcarbamic acid
CID 22141437
N-(1H-imidazol-2-yl)-2-methylbenzamide
CID 60968635

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid (CID 22714539) is 3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1C(CC(=O)O)c1c[nH]c2cc(OCCCNc3ncc[nH]3)ccc12.
What is the InChIKey of 3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid?
The InChIKey is HORPLQIQPFPIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16-5-2-3-6-18(16)20(14-23(29)30)21-15-28-22-13-17(7-8-19(21)22)31-12-4-9-25-24-26-10-11-27-24/h2-3,5-8,10-11,13,15,20,28H,4,9,12,14H2,1H3,(H,29,30)(H2,25,26,27).
What are the key properties of 3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid?
3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid has a molecular weight of 418.50 g/mol, XLogP of 4.69, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 22714539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).