3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid

C23H23F2N3O4 — CID 45493194

IUPAC3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(C(=O)O)N2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc21
InChIInChI=1S/C23H23F2N3O4/c24-15-1-4-17(5-2-15)26-9-11-27(12-10-26)22(23(31)32)19-14-28(8-7-21(29)30)20-13-16(25)3-6-18(19)20/h1-6,13-14,22H,7-12H2,(H,29,30)(H,31,32)
InChIKeyGJBALVYIXNUDQK-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.34
Rot. Bonds7

About 3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid

3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid (PubChem CID 45493194) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
PubChem CID45493194
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Name3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(C(=O)O)N2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc21
InChIInChI=1S/C23H23F2N3O4/c24-15-1-4-17(5-2-15)26-9-11-27(12-10-26)22(23(31)32)19-14-28(8-7-21(29)30)20-13-16(25)3-6-18(19)20/h1-6,13-14,22H,7-12H2,(H,29,30)(H,31,32)
InChIKeyGJBALVYIXNUDQK-UHFFFAOYSA-N
XLogP3.34
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45495591
3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45494084
(3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid
CID 51721591
3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid
CID 45492032
3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 51719461
3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 51721337
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233
(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
CID 51721142
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 51974359
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45491365
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 51720558
3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
CID 45491824

Frequently Asked Questions

What is the IUPAC name of 3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid (CID 45493194) is 3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid is O=C(O)CCn1cc(C(C(=O)O)N2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc21.
What is the InChIKey of 3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?
The InChIKey is GJBALVYIXNUDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c24-15-1-4-17(5-2-15)26-9-11-27(12-10-26)22(23(31)32)19-14-28(8-7-21(29)30)20-13-16(25)3-6-18(19)20/h1-6,13-14,22H,7-12H2,(H,29,30)(H,31,32).
What are the key properties of 3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?
3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid has a molecular weight of 443.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid is sourced from PubChem (CID 45493194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).