2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid

C18H21F2N3O4 — CID 167898106

IUPAC2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(C(=O)NCCc2c[nH]c3cc(F)cc(F)c23)CC1
InChIInChI=1S/C18H21F2N3O4/c19-12-7-14(20)17-11(9-22-15(17)8-12)1-4-21-18(26)23-5-2-13(3-6-23)27-10-16(24)25/h7-9,13,22H,1-6,10H2,(H,21,26)(H,24,25)
InChIKeyAKJGNNHWMZLZKY-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.26
Rot. Bonds6

About 2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid

2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 167898106) has the molecular formula C18H21F2N3O4 and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid
PubChem CID167898106
Molecular FormulaC18H21F2N3O4
Molecular Weight381.38 g/mol
Exact Mass381.15
IUPAC Name2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(C(=O)NCCc2c[nH]c3cc(F)cc(F)c23)CC1
InChIInChI=1S/C18H21F2N3O4/c19-12-7-14(20)17-11(9-22-15(17)8-12)1-4-21-18(26)23-5-2-13(3-6-23)27-10-16(24)25/h7-9,13,22H,1-6,10H2,(H,21,26)(H,24,25)
InChIKeyAKJGNNHWMZLZKY-UHFFFAOYSA-N
XLogP2.26
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxamide
CID 86900823
2-[1-[(5-amino-5-oxopentyl)carbamoyl]piperidin-4-yl]oxyacetic acid
CID 106239137
2-[1-[2-(2-methoxyethoxy)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid
CID 63876279
2-[1-(pent-4-enylcarbamoyl)piperidin-4-yl]oxyacetic acid
CID 114264997
3-[[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]amino]propanoic acid
CID 122019186
1-[3-(5-fluoro-1H-indol-3-yl)propylcarbamoyl]piperidine-4-carboxylic acid
CID 122013428
N-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-N'-(1-ethyl-4-methylpyrazol-5-yl)oxamide
CID 167800340
2-[1-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]piperidin-4-yl]oxyacetic acid
CID 63876974
2-[1-(prop-2-enylcarbamoyl)piperidin-4-yl]oxyacetic acid
CID 63875053
2-[1-(3-bromo-5-fluorobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63869208
N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 167901219
1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol
CID 169001103

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid (CID 167898106) is 2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(C(=O)NCCc2c[nH]c3cc(F)cc(F)c23)CC1.
What is the InChIKey of 2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is AKJGNNHWMZLZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4/c19-12-7-14(20)17-11(9-22-15(17)8-12)1-4-21-18(26)23-5-2-13(3-6-23)27-10-16(24)25/h7-9,13,22H,1-6,10H2,(H,21,26)(H,24,25).
What are the key properties of 2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid?
2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 381.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 167898106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).