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

C20H25FN4O5 — CID 45496088

IUPAC2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
SMILESCCNC(=O)CN1CCN(C(C(=O)O)c2cn(CC(=O)O)c3cc(F)ccc23)CC1
InChIInChI=1S/C20H25FN4O5/c1-2-22-17(26)11-23-5-7-24(8-6-23)19(20(29)30)15-10-25(12-18(27)28)16-9-13(21)3-4-14(15)16/h3-4,9-10,19H,2,5-8,11-12H2,1H3,(H,22,26)(H,27,28)(H,29,30)
InChIKeyVHZQRNNIGMWWDJ-UHFFFAOYSA-N
MW420.44 g/mol
LogP0.74
Rot. Bonds8

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

2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid (PubChem CID 45496088) has the molecular formula C20H25FN4O5 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
PubChem CID45496088
Molecular FormulaC20H25FN4O5
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
SMILESCCNC(=O)CN1CCN(C(C(=O)O)c2cn(CC(=O)O)c3cc(F)ccc23)CC1
InChIInChI=1S/C20H25FN4O5/c1-2-22-17(26)11-23-5-7-24(8-6-23)19(20(29)30)15-10-25(12-18(27)28)16-9-13(21)3-4-14(15)16/h3-4,9-10,19H,2,5-8,11-12H2,1H3,(H,22,26)(H,27,28)(H,29,30)
InChIKeyVHZQRNNIGMWWDJ-UHFFFAOYSA-N
XLogP0.74
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

(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-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 51720558
(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
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
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 51717165
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45493430
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid (CID 45496088) is 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid is CCNC(=O)CN1CCN(C(C(=O)O)c2cn(CC(=O)O)c3cc(F)ccc23)CC1.
What is the InChIKey of 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The InChIKey is VHZQRNNIGMWWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O5/c1-2-22-17(26)11-23-5-7-24(8-6-23)19(20(29)30)15-10-25(12-18(27)28)16-9-13(21)3-4-14(15)16/h3-4,9-10,19H,2,5-8,11-12H2,1H3,(H,22,26)(H,27,28)(H,29,30).
What are the key properties of 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid?
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid has a molecular weight of 420.44 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 45496088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).