4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid

C19H22FN3O4 — CID 167977981

IUPAC4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C19H22FN3O4/c20-13-3-4-14-15(11-22-16(14)10-13)12-5-8-23(9-6-12)19(27)18(26)21-7-1-2-17(24)25/h3-4,10-12,22H,1-2,5-9H2,(H,21,26)(H,24,25)
InChIKeyOWMFCUDHCLXNGM-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.99
Rot. Bonds5

About 4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid

4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid (PubChem CID 167977981) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid
PubChem CID167977981
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C19H22FN3O4/c20-13-3-4-14-15(11-22-16(14)10-13)12-5-8-23(9-6-12)19(27)18(26)21-7-1-2-17(24)25/h3-4,10-12,22H,1-2,5-9H2,(H,21,26)(H,24,25)
InChIKeyOWMFCUDHCLXNGM-UHFFFAOYSA-N
XLogP1.99
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pentan-1-one
CID 113087593
2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 141141567
ethane;1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 145286856
[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 113087606
4-[4-(6-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673262
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 113087621
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113087637
methyl 1-[4-(6-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 91660760
3-ethyl-3-[4-(6-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 166248374
[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 123328484
3-[4-(6-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]-3-methylpyrrolidin-2-one
CID 166249941
[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120636397

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid (CID 167977981) is 4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid is O=C(O)CCCNC(=O)C(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.
What is the InChIKey of 4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid?
The InChIKey is OWMFCUDHCLXNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c20-13-3-4-14-15(11-22-16(14)10-13)12-5-8-23(9-6-12)19(27)18(26)21-7-1-2-17(24)25/h3-4,10-12,22H,1-2,5-9H2,(H,21,26)(H,24,25).
What are the key properties of 4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid?
4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid has a molecular weight of 375.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]butanoic acid is sourced from PubChem (CID 167977981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).