(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid

C23H28N4O3S — CID 51720202

IUPAC(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4cccs4)CC3)c2c1
InChIInChI=1S/C23H28N4O3S/c1-15(2)22(28)25-16-5-6-20-18(12-16)19(13-24-20)21(23(29)30)27-9-7-26(8-10-27)14-17-4-3-11-31-17/h3-6,11-13,15,21,24H,7-10,14H2,1-2H3,(H,25,28)(H,29,30)/t21-/m1/s1
InChIKeyKOQPIBHUQDXZDN-OAQYLSRUSA-N
MW440.57 g/mol
LogP3.77
Rot. Bonds7

About (2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid

(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 51720202) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID51720202
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4cccs4)CC3)c2c1
InChIInChI=1S/C23H28N4O3S/c1-15(2)22(28)25-16-5-6-20-18(12-16)19(13-24-20)21(23(29)30)27-9-7-26(8-10-27)14-17-4-3-11-31-17/h3-6,11-13,15,21,24H,7-10,14H2,1-2H3,(H,25,28)(H,29,30)/t21-/m1/s1
InChIKeyKOQPIBHUQDXZDN-OAQYLSRUSA-N
XLogP3.77
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654926
2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654637
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
2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 45492375
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 51719968
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
CID 51719201
(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51716854
(2R)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720176
(2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid
CID 39314666
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 51721861

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid (CID 51720202) is (2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid is CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4cccs4)CC3)c2c1.
What is the InChIKey of (2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is KOQPIBHUQDXZDN-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15(2)22(28)25-16-5-6-20-18(12-16)19(13-24-20)21(23(29)30)27-9-7-26(8-10-27)14-17-4-3-11-31-17/h3-6,11-13,15,21,24H,7-10,14H2,1-2H3,(H,25,28)(H,29,30)/t21-/m1/s1.
What are the key properties of (2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid?
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 440.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 51720202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).