3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid

C25H27FN2O4 — CID 45492032

IUPAC3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(C(=O)O)N2CCC(Cc3ccccc3)CC2)c2ccc(F)cc21
InChIInChI=1S/C25H27FN2O4/c26-19-6-7-20-21(16-28(22(20)15-19)13-10-23(29)30)24(25(31)32)27-11-8-18(9-12-27)14-17-4-2-1-3-5-17/h1-7,15-16,18,24H,8-14H2,(H,29,30)(H,31,32)
InChIKeyDPUJEHUPPWVFGF-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.34
Rot. Bonds8

About 3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid

3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid (PubChem CID 45492032) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid
PubChem CID45492032
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(C(=O)O)N2CCC(Cc3ccccc3)CC2)c2ccc(F)cc21
InChIInChI=1S/C25H27FN2O4/c26-19-6-7-20-21(16-28(22(20)15-19)13-10-23(29)30)24(25(31)32)27-11-8-18(9-12-27)14-17-4-2-1-3-5-17/h1-7,15-16,18,24H,8-14H2,(H,29,30)(H,31,32)
InChIKeyDPUJEHUPPWVFGF-UHFFFAOYSA-N
XLogP4.34
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
CID 51720443
3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45495591
3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45493194
(2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid
CID 51974229
(2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51718561
(3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid
CID 51721591
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-[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-(4-benzylpiperidin-1-yl)-2-phenylacetic acid;hydrochloride
CID 118798723
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51717285

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid (CID 45492032) is 3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid is O=C(O)CCn1cc(C(C(=O)O)N2CCC(Cc3ccccc3)CC2)c2ccc(F)cc21.
What is the InChIKey of 3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid?
The InChIKey is DPUJEHUPPWVFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c26-19-6-7-20-21(16-28(22(20)15-19)13-10-23(29)30)24(25(31)32)27-11-8-18(9-12-27)14-17-4-2-1-3-5-17/h1-7,15-16,18,24H,8-14H2,(H,29,30)(H,31,32).
What are the key properties of 3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid?
3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid has a molecular weight of 438.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid is sourced from PubChem (CID 45492032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).