2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid

C23H28N4O3 — CID 42656182

IUPAC2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
SMILESCOc1c(C)cnc(CN2CCN(C(C(=O)O)c3c[nH]c4ccccc34)CC2)c1C
InChIInChI=1S/C23H28N4O3/c1-15-12-24-20(16(2)22(15)30-3)14-26-8-10-27(11-9-26)21(23(28)29)18-13-25-19-7-5-4-6-17(18)19/h4-7,12-13,21,25H,8-11,14H2,1-3H3,(H,28,29)
InChIKeyGPYUPZRUAYKCED-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.13
Rot. Bonds6

About 2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid

2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 42656182) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
PubChem CID42656182
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
SMILESCOc1c(C)cnc(CN2CCN(C(C(=O)O)c3c[nH]c4ccccc34)CC2)c1C
InChIInChI=1S/C23H28N4O3/c1-15-12-24-20(16(2)22(15)30-3)14-26-8-10-27(11-9-26)21(23(28)29)18-13-25-19-7-5-4-6-17(18)19/h4-7,12-13,21,25H,8-11,14H2,1-3H3,(H,28,29)
InChIKeyGPYUPZRUAYKCED-UHFFFAOYSA-N
XLogP3.13
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
CID 42653800
(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
CID 39034766
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
(2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 39339728
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42651044
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
1-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]ethanol
CID 103655825
methyl 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 62025945
(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 29134133
2-(6-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 42651908
2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654637

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid (CID 42656182) is 2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid is COc1c(C)cnc(CN2CCN(C(C(=O)O)c3c[nH]c4ccccc34)CC2)c1C.
What is the InChIKey of 2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is GPYUPZRUAYKCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-15-12-24-20(16(2)22(15)30-3)14-26-8-10-27(11-9-26)21(23(28)29)18-13-25-19-7-5-4-6-17(18)19/h4-7,12-13,21,25H,8-11,14H2,1-3H3,(H,28,29).
What are the key properties of 2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 408.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 42656182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).