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

C22H27FN4O6 — CID 51720558

IUPAC(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(CC(=O)N3CCOCC3)CC2)c2ccc(F)cc21
InChIInChI=1S/C22H27FN4O6/c23-15-1-2-16-17(12-27(14-20(29)30)18(16)11-15)21(22(31)32)26-5-3-24(4-6-26)13-19(28)25-7-9-33-10-8-25/h1-2,11-12,21H,3-10,13-14H2,(H,29,30)(H,31,32)/t21-/m0/s1
InChIKeyAUHXPYKBRAXYBX-NRFANRHFSA-N
MW462.48 g/mol
LogP0.47
Rot. Bonds7

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

(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid (PubChem CID 51720558) has the molecular formula C22H27FN4O6 and a molecular weight of 462.48 g/mol. Its IUPAC name is (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
PubChem CID51720558
Molecular FormulaC22H27FN4O6
Molecular Weight462.48 g/mol
Exact Mass462.19
IUPAC Name(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(CC(=O)N3CCOCC3)CC2)c2ccc(F)cc21
InChIInChI=1S/C22H27FN4O6/c23-15-1-2-16-17(12-27(14-20(29)30)18(16)11-15)21(22(31)32)26-5-3-24(4-6-26)13-19(28)25-7-9-33-10-8-25/h1-2,11-12,21H,3-10,13-14H2,(H,29,30)(H,31,32)/t21-/m0/s1
InChIKeyAUHXPYKBRAXYBX-NRFANRHFSA-N
XLogP0.47
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
CID 51721142
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45496088
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51717285
(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-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
CID 51720443
3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45493194
2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45491834
3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45495591
3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 51719461
(2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768
2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethanone
CID 112796891

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid (CID 51720558) is (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid is O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(CC(=O)N3CCOCC3)CC2)c2ccc(F)cc21.
What is the InChIKey of (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid?
The InChIKey is AUHXPYKBRAXYBX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27FN4O6/c23-15-1-2-16-17(12-27(14-20(29)30)18(16)11-15)21(22(31)32)26-5-3-24(4-6-26)13-19(28)25-7-9-33-10-8-25/h1-2,11-12,21H,3-10,13-14H2,(H,29,30)(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid?
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid has a molecular weight of 462.48 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 51720558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).