2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

C20H28N4O3 — CID 45494828

IUPAC2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCCN1CCN(C(C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)CC1
InChIInChI=1S/C20H28N4O3/c1-4-23-7-9-24(10-8-23)18(20(26)27)16-12-21-17-11-14(5-6-15(16)17)22-19(25)13(2)3/h5-6,11-13,18,21H,4,7-10H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyPNTRGNMSQCPDPT-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.53
Rot. Bonds6

About 2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (PubChem CID 45494828) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
PubChem CID45494828
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCCN1CCN(C(C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)CC1
InChIInChI=1S/C20H28N4O3/c1-4-23-7-9-24(10-8-23)18(20(26)27)16-12-21-17-11-14(5-6-15(16)17)22-19(25)13(2)3/h5-6,11-13,18,21H,4,7-10H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyPNTRGNMSQCPDPT-UHFFFAOYSA-N
XLogP2.53
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 51719968
4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39044851
2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493793
(2R)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720176
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 51721861
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51719593
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720332
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494478
2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 75117852
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493997
(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (CID 45494828) is 2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is CCN1CCN(C(C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The InChIKey is PNTRGNMSQCPDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-4-23-7-9-24(10-8-23)18(20(26)27)16-12-21-17-11-14(5-6-15(16)17)22-19(25)13(2)3/h5-6,11-13,18,21H,4,7-10H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid has a molecular weight of 372.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 45494828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).