2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid

C19H27N3O2 — CID 83947404

IUPAC2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
SMILESCc1cc2c(CCCN3CCNCC3)cn(CC(=O)O)c2cc1C
InChIInChI=1S/C19H27N3O2/c1-14-10-17-16(4-3-7-21-8-5-20-6-9-21)12-22(13-19(23)24)18(17)11-15(14)2/h10-12,20H,3-9,13H2,1-2H3,(H,23,24)
InChIKeyCEBARSJWCCRYEE-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.18
Rot. Bonds6

About 2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid

2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid (PubChem CID 83947404) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
PubChem CID83947404
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
SMILESCc1cc2c(CCCN3CCNCC3)cn(CC(=O)O)c2cc1C
InChIInChI=1S/C19H27N3O2/c1-14-10-17-16(4-3-7-21-8-5-20-6-9-21)12-22(13-19(23)24)18(17)11-15(14)2/h10-12,20H,3-9,13H2,1-2H3,(H,23,24)
InChIKeyCEBARSJWCCRYEE-UHFFFAOYSA-N
XLogP2.18
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947403
1-butyl-5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indole
CID 83948856
2-[4,7-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
CID 83947579
2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947673
methyl 2-[5-methyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetate
CID 83949055
2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947423
1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83946944
1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83946995
2-[5-methyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]ethanamine
CID 83948925
5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid
CID 83947109
1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid
CID 83947745
2-[6-methoxy-3-(3-piperazin-1-ylpropyl)indol-1-yl]ethanol
CID 83947668

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid (CID 83947404) is 2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid is Cc1cc2c(CCCN3CCNCC3)cn(CC(=O)O)c2cc1C.
What is the InChIKey of 2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid?
The InChIKey is CEBARSJWCCRYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-14-10-17-16(4-3-7-21-8-5-20-6-9-21)12-22(13-19(23)24)18(17)11-15(14)2/h10-12,20H,3-9,13H2,1-2H3,(H,23,24).
What are the key properties of 2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid?
2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid has a molecular weight of 329.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid is sourced from PubChem (CID 83947404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).