3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

C26H31FN2O4 — CID 23650999

IUPAC3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3F)ccc21
InChIInChI=1S/C26H31FN2O4/c27-23-15-19(18-4-2-1-3-5-18)6-7-21(23)17-33-22-8-9-24-20(14-22)11-13-29(24)25(30)16-28-12-10-26(31)32/h6-9,14-15,18,28H,1-5,10-13,16-17H2,(H,31,32)
InChIKeyVLSNUPJMKFTCTP-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.41
Rot. Bonds9

About 3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 23650999) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
PubChem CID23650999
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3F)ccc21
InChIInChI=1S/C26H31FN2O4/c27-23-15-19(18-4-2-1-3-5-18)6-7-21(23)17-33-22-8-9-24-20(14-22)11-13-29(24)25(30)16-28-12-10-26(31)32/h6-9,14-15,18,28H,1-5,10-13,16-17H2,(H,31,32)
InChIKeyVLSNUPJMKFTCTP-UHFFFAOYSA-N
XLogP4.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-[(2S)-4-cyclohexyl-2-[(3-methoxyphenyl)formamido]butanamido]-4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)butanoic acid
CID 11249688
6-Benzyloxy-2,3,4,4a,9,9a-hexahydro-beta-carbolin-1-one
CID 12988076
(2S)-2-[[2-(5-methoxyindolin-1-yl)-2-oxo-acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenyl-propanamide
CID 166627476
(3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
CID 17755250
2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264320
N-[2-[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]ethyl]-5-hydroxy-2,3-dihydroindole-1-carboxamide
CID 22390748
3-[2-[4-[2-(4-Fluorophenoxy)ethyl]piperidin-1-yl]ethylamino]-4-(5-methoxy-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione
CID 23434051
[1-[4-[(3-Fluorophenyl)methoxy]phenyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 23614754
3-[N-[2-[5-[[4-(Cyclohexyl)-2-(trifluoromethyl)phenyl]methoxy]indolin-1-yl]-2-oxoethyl]amino]propionic acid hydrochloride
CID 23650856
3-[[2-[5-[[4-Cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
CID 23650857
3-[[2-[5-[Cyclohex-3-en-1-yl-[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 23650860
3-[N-[2-[5-(4-Ethyl-3-trifluoromethylbenzyloxy)indolin-1-yl]-2-oxoethyl]amino]propionic acid hydrochloride
CID 23650997

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (CID 23650999) is 3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is O=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3F)ccc21.
What is the InChIKey of 3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The InChIKey is VLSNUPJMKFTCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c27-23-15-19(18-4-2-1-3-5-18)6-7-21(23)17-33-22-8-9-24-20(14-22)11-13-29(24)25(30)16-28-12-10-26(31)32/h6-9,14-15,18,28H,1-5,10-13,16-17H2,(H,31,32).
What are the key properties of 3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 454.54 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[(4-cyclohexyl-2-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 23650999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).