2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid

C17H23N3O2 — CID 83947397

IUPAC2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid
SMILESCc1ccc2c(CCN3CCNCC3)c(C)[nH]c2c1C(=O)O
InChIInChI=1S/C17H23N3O2/c1-11-3-4-14-13(5-8-20-9-6-18-7-10-20)12(2)19-16(14)15(11)17(21)22/h3-4,18-19H,5-10H2,1-2H3,(H,21,22)
InChIKeyCUMIBJDSQGBSLH-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.93
Rot. Bonds4

About 2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid

2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid (PubChem CID 83947397) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid
PubChem CID83947397
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid
SMILESCc1ccc2c(CCN3CCNCC3)c(C)[nH]c2c1C(=O)O
InChIInChI=1S/C17H23N3O2/c1-11-3-4-14-13(5-8-20-9-6-18-7-10-20)12(2)19-16(14)15(11)17(21)22/h3-4,18-19H,5-10H2,1-2H3,(H,21,22)
InChIKeyCUMIBJDSQGBSLH-UHFFFAOYSA-N
XLogP1.93
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid
CID 83947396
2,5,7-trimethyl-3-(2-piperazin-1-ylethyl)-1H-indole
CID 96679391
1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
CID 83948015
2-methyl-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82279050
7-fluoro-2-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole
CID 95433584
1-[2-(2,6-difluoro-3-methylphenyl)ethyl]piperazine
CID 117353486
1-[2-(2,4,6-trimethylphenyl)ethyl]piperazine
CID 15391878
1-(2-methyl-1H-indol-3-yl)-3-piperazin-1-ylpropan-1-one
CID 95474523
2,3-dimethyl-6-(2-piperazin-1-ylethyl)phenol
CID 83896218
2,3,5-trimethyl-4-(2-piperazin-1-ylethyl)phenol
CID 82266205
4-methyl-3-methylsulfonyl-N-(2-piperazin-1-ylethyl)benzamide
CID 119446273
2,7-dimethyl-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole
CID 170864121

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid?
The IUPAC name of 2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid (CID 83947397) is 2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid is Cc1ccc2c(CCN3CCNCC3)c(C)[nH]c2c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid?
The InChIKey is CUMIBJDSQGBSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11-3-4-14-13(5-8-20-9-6-18-7-10-20)12(2)19-16(14)15(11)17(21)22/h3-4,18-19H,5-10H2,1-2H3,(H,21,22).
What are the key properties of 2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid?
2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid is sourced from PubChem (CID 83947397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).