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

C21H24N4O3S — CID 42654926

IUPAC2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESCC(=O)Nc1ccc2[nH]cc(C(C(=O)O)N3CCN(Cc4cccs4)CC3)c2c1
InChIInChI=1S/C21H24N4O3S/c1-14(26)23-15-4-5-19-17(11-15)18(12-22-19)20(21(27)28)25-8-6-24(7-9-25)13-16-3-2-10-29-16/h2-5,10-12,20,22H,6-9,13H2,1H3,(H,23,26)(H,27,28)
InChIKeyLGSZVSYYZGKEPP-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.13
Rot. Bonds6

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

2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 42654926) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID42654926
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESCC(=O)Nc1ccc2[nH]cc(C(C(=O)O)N3CCN(Cc4cccs4)CC3)c2c1
InChIInChI=1S/C21H24N4O3S/c1-14(26)23-15-4-5-19-17(11-15)18(12-22-19)20(21(27)28)25-8-6-24(7-9-25)13-16-3-2-10-29-16/h2-5,10-12,20,22H,6-9,13H2,1H3,(H,23,26)(H,27,28)
InChIKeyLGSZVSYYZGKEPP-UHFFFAOYSA-N
XLogP3.13
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654637
(2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid
CID 39314666
2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 45495903
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 51721906
4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 51720723
4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 39036311
(E)-4-[[3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
CID 51720651
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-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 51719968

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid (CID 42654926) is 2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid is CC(=O)Nc1ccc2[nH]cc(C(C(=O)O)N3CCN(Cc4cccs4)CC3)c2c1.
What is the InChIKey of 2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is LGSZVSYYZGKEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14(26)23-15-4-5-19-17(11-15)18(12-22-19)20(21(27)28)25-8-6-24(7-9-25)13-16-3-2-10-29-16/h2-5,10-12,20,22H,6-9,13H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid?
2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 412.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 42654926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).