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

C18H20FN3O5 — CID 45495591

IUPAC3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
SMILESO=CN1CCN(C(C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1
InChIInChI=1S/C18H20FN3O5/c19-12-1-2-13-14(10-22(15(13)9-12)4-3-16(24)25)17(18(26)27)21-7-5-20(11-23)6-8-21/h1-2,9-11,17H,3-8H2,(H,24,25)(H,26,27)
InChIKeyNDTCHGFZVIOYTC-UHFFFAOYSA-N
MW377.37 g/mol
LogP1.15
Rot. Bonds7

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

3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid (PubChem CID 45495591) has the molecular formula C18H20FN3O5 and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
PubChem CID45495591
Molecular FormulaC18H20FN3O5
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
SMILESO=CN1CCN(C(C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1
InChIInChI=1S/C18H20FN3O5/c19-12-1-2-13-14(10-22(15(13)9-12)4-3-16(24)25)17(18(26)27)21-7-5-20(11-23)6-8-21/h1-2,9-11,17H,3-8H2,(H,24,25)(H,26,27)
InChIKeyNDTCHGFZVIOYTC-UHFFFAOYSA-N
XLogP1.15
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45493194
3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 51719461
3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid
CID 45492032
3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45494084
3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 51721337
(3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid
CID 51721591
(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
(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
CID 51720443
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51717285
3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
CID 45491824
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45496088

Frequently Asked Questions

What is the IUPAC name of 3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid (CID 45495591) is 3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid is O=CN1CCN(C(C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1.
What is the InChIKey of 3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid?
The InChIKey is NDTCHGFZVIOYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5/c19-12-1-2-13-14(10-22(15(13)9-12)4-3-16(24)25)17(18(26)27)21-7-5-20(11-23)6-8-21/h1-2,9-11,17H,3-8H2,(H,24,25)(H,26,27).
What are the key properties of 3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid?
3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid has a molecular weight of 377.37 g/mol, XLogP of 1.15, 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-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid is sourced from PubChem (CID 45495591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).