2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid

C17H23N3O3 — CID 83947673

IUPAC2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
SMILESCOc1ccc2c(CCN3CCNCC3)cn(CC(=O)O)c2c1
InChIInChI=1S/C17H23N3O3/c1-23-14-2-3-15-13(4-7-19-8-5-18-6-9-19)11-20(12-17(21)22)16(15)10-14/h2-3,10-11,18H,4-9,12H2,1H3,(H,21,22)
InChIKeyYALMXYMZLVZULS-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.18
Rot. Bonds6

About 2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid

2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid (PubChem CID 83947673) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
PubChem CID83947673
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
SMILESCOc1ccc2c(CCN3CCNCC3)cn(CC(=O)O)c2c1
InChIInChI=1S/C17H23N3O3/c1-23-14-2-3-15-13(4-7-19-8-5-18-6-9-19)11-20(12-17(21)22)16(15)10-14/h2-3,10-11,18H,4-9,12H2,1H3,(H,21,22)
InChIKeyYALMXYMZLVZULS-UHFFFAOYSA-N
XLogP1.18
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947403
2-[3-(2-aminoethyl)-6-methoxyindol-1-yl]acetic acid
CID 83945193
2-[6-methoxy-3-(3-piperazin-1-ylpropyl)indol-1-yl]ethanol
CID 83947668
1-ethyl-6-methoxy-3-(3-piperazin-1-ylpropyl)indole
CID 83949003
5-methoxy-1-methyl-3-(2-piperazin-1-ylethyl)indole
CID 95432828
2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
CID 83947404
1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83948094
2-[1-(2-aminoethyl)-6-methoxyindol-3-yl]acetic acid
CID 83945216
5-methoxy-2-(2-piperazin-1-ylethyl)benzaldehyde
CID 117374187
2-[3-(2-aminoethyl)-6-methoxyindol-1-yl]ethanol
CID 83945184
2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947640
2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947423

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid (CID 83947673) is 2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid is COc1ccc2c(CCN3CCNCC3)cn(CC(=O)O)c2c1.
What is the InChIKey of 2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid?
The InChIKey is YALMXYMZLVZULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-23-14-2-3-15-13(4-7-19-8-5-18-6-9-19)11-20(12-17(21)22)16(15)10-14/h2-3,10-11,18H,4-9,12H2,1H3,(H,21,22).
What are the key properties of 2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid?
2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid has a molecular weight of 317.39 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 83947673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).