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

C20H23N3O3S — CID 42654637

IUPAC2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESCOc1ccc2[nH]cc(C(C(=O)O)N3CCN(Cc4cccs4)CC3)c2c1
InChIInChI=1S/C20H23N3O3S/c1-26-14-4-5-18-16(11-14)17(12-21-18)19(20(24)25)23-8-6-22(7-9-23)13-15-3-2-10-27-15/h2-5,10-12,19,21H,6-9,13H2,1H3,(H,24,25)
InChIKeyJWBAVRLQKVVKDK-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.18
Rot. Bonds6

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

2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 42654637) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID42654637
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESCOc1ccc2[nH]cc(C(C(=O)O)N3CCN(Cc4cccs4)CC3)c2c1
InChIInChI=1S/C20H23N3O3S/c1-26-14-4-5-18-16(11-14)17(12-21-18)19(20(24)25)23-8-6-22(7-9-23)13-15-3-2-10-27-15/h2-5,10-12,19,21H,6-9,13H2,1H3,(H,24,25)
InChIKeyJWBAVRLQKVVKDK-UHFFFAOYSA-N
XLogP3.18
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654926
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
(2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29137086
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
(2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29139197
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099
2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42651859
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29132596
2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid
CID 42654111

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid (CID 42654637) is 2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid is COc1ccc2[nH]cc(C(C(=O)O)N3CCN(Cc4cccs4)CC3)c2c1.
What is the InChIKey of 2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is JWBAVRLQKVVKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-26-14-4-5-18-16(11-14)17(12-21-18)19(20(24)25)23-8-6-22(7-9-23)13-15-3-2-10-27-15/h2-5,10-12,19,21H,6-9,13H2,1H3,(H,24,25).
What are the key properties of 2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid?
2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 385.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 42654637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).