(2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid

C24H28N4O4 — CID 39336456

IUPAC(2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid
SMILESCCOc1ccccc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(C)=O)ccc23)CC1
InChIInChI=1S/C24H28N4O4/c1-3-32-22-7-5-4-6-21(22)27-10-12-28(13-11-27)23(24(30)31)19-15-25-20-14-17(26-16(2)29)8-9-18(19)20/h4-9,14-15,23,25H,3,10-13H2,1-2H3,(H,26,29)(H,30,31)/t23-/m0/s1
InChIKeyLQNPBGFXUWQBLE-QHCPKHFHSA-N
MW436.51 g/mol
LogP3.47
Rot. Bonds7

About (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid

(2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid (PubChem CID 39336456) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid
PubChem CID39336456
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid
SMILESCCOc1ccccc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(C)=O)ccc23)CC1
InChIInChI=1S/C24H28N4O4/c1-3-32-22-7-5-4-6-21(22)27-10-12-28(13-11-27)23(24(30)31)19-15-25-20-14-17(26-16(2)29)8-9-18(19)20/h4-9,14-15,23,25H,3,10-13H2,1-2H3,(H,26,29)(H,30,31)/t23-/m0/s1
InChIKeyLQNPBGFXUWQBLE-QHCPKHFHSA-N
XLogP3.47
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid
CID 39338899
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39044851
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720332
(2R)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720176
4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045688
2-(6-fluoro-1H-indol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 42652475
(2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51719174
2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid
CID 42654626
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42581936
2-[4-(4-acetylphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid (CID 39336456) is (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid is CCOc1ccccc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(C)=O)ccc23)CC1.
What is the InChIKey of (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid?
The InChIKey is LQNPBGFXUWQBLE-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-3-32-22-7-5-4-6-21(22)27-10-12-28(13-11-27)23(24(30)31)19-15-25-20-14-17(26-16(2)29)8-9-18(19)20/h4-9,14-15,23,25H,3,10-13H2,1-2H3,(H,26,29)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid?
(2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid has a molecular weight of 436.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 39336456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).