1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid

C17H23N3O2 — CID 83946995

IUPAC1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
SMILESCc1cc2c(CCN3CCNCC3)cn(C)c2cc1C(=O)O
InChIInChI=1S/C17H23N3O2/c1-12-9-15-13(3-6-20-7-4-18-5-8-20)11-19(2)16(15)10-14(12)17(21)22/h9-11,18H,3-8H2,1-2H3,(H,21,22)
InChIKeyNLBONPNOASYNLM-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.63
Rot. Bonds4

About 1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid

1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid (PubChem CID 83946995) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
PubChem CID83946995
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
SMILESCc1cc2c(CCN3CCNCC3)cn(C)c2cc1C(=O)O
InChIInChI=1S/C17H23N3O2/c1-12-9-15-13(3-6-20-7-4-18-5-8-20)11-19(2)16(15)10-14(12)17(21)22/h9-11,18H,3-8H2,1-2H3,(H,21,22)
InChIKeyNLBONPNOASYNLM-UHFFFAOYSA-N
XLogP1.63
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.63
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
1,6-dimethyl-3-propylindole-5-carboxylic acid
CID 83963400
1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
CID 83947755
1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
CID 83948015
1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83946944
1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83947991
1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83947013
5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid
CID 83947109
2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
CID 83947404
5-methoxy-1-methyl-3-(2-piperazin-1-ylethyl)indole
CID 95432828
1-(2-hydroxyethyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946955
1-(3-hydroxypropyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946979

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid?
The IUPAC name of 1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid (CID 83946995) is 1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid?
The canonical SMILES for 1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid is Cc1cc2c(CCN3CCNCC3)cn(C)c2cc1C(=O)O.
What is the InChIKey of 1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid?
The InChIKey is NLBONPNOASYNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-9-15-13(3-6-20-7-4-18-5-8-20)11-19(2)16(15)10-14(12)17(21)22/h9-11,18H,3-8H2,1-2H3,(H,21,22).
What are the key properties of 1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid?
1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid is sourced from PubChem (CID 83946995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).