(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid

C24H25FN2O4 — CID 51720443

IUPAC(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
SMILESO=C(O)Cn1cc([C@@H](C(=O)O)N2CCC(Cc3ccccc3)CC2)c2ccc(F)cc21
InChIInChI=1S/C24H25FN2O4/c25-18-6-7-19-20(14-27(15-22(28)29)21(19)13-18)23(24(30)31)26-10-8-17(9-11-26)12-16-4-2-1-3-5-16/h1-7,13-14,17,23H,8-12,15H2,(H,28,29)(H,30,31)/t23-/m0/s1
InChIKeyBFFGBOWMKVWSGO-QHCPKHFHSA-N
MW424.47 g/mol
LogP3.95
Rot. Bonds7

About (2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid

(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid (PubChem CID 51720443) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is (2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
PubChem CID51720443
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
SMILESO=C(O)Cn1cc([C@@H](C(=O)O)N2CCC(Cc3ccccc3)CC2)c2ccc(F)cc21
InChIInChI=1S/C24H25FN2O4/c25-18-6-7-19-20(14-27(15-22(28)29)21(19)13-18)23(24(30)31)26-10-8-17(9-11-26)12-16-4-2-1-3-5-16/h1-7,13-14,17,23H,8-12,15H2,(H,28,29)(H,30,31)/t23-/m0/s1
InChIKeyBFFGBOWMKVWSGO-QHCPKHFHSA-N
XLogP3.95
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid
CID 45492032
(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
(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-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51717285
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45491365
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45496088
3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45495591
2-(4-benzylpiperidin-1-yl)-2-phenylacetic acid;hydrochloride
CID 118798723
3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45493194
(3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid
CID 51721591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid?
The IUPAC name of (2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid (CID 51720443) is (2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid?
The canonical SMILES for (2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid is O=C(O)Cn1cc([C@@H](C(=O)O)N2CCC(Cc3ccccc3)CC2)c2ccc(F)cc21.
What is the InChIKey of (2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid?
The InChIKey is BFFGBOWMKVWSGO-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25FN2O4/c25-18-6-7-19-20(14-27(15-22(28)29)21(19)13-18)23(24(30)31)26-10-8-17(9-11-26)12-16-4-2-1-3-5-16/h1-7,13-14,17,23H,8-12,15H2,(H,28,29)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid?
(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid has a molecular weight of 424.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid is sourced from PubChem (CID 51720443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).