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

C17H22N2O2 — CID 83947396

IUPAC2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid
SMILESCc1ccc2c(CCN3CCCC3)c(C)[nH]c2c1C(=O)O
InChIInChI=1S/C17H22N2O2/c1-11-5-6-14-13(7-10-19-8-3-4-9-19)12(2)18-16(14)15(11)17(20)21/h5-6,18H,3-4,7-10H2,1-2H3,(H,20,21)
InChIKeyGATBRDLPDDLSHK-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.12
Rot. Bonds4

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

2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid (PubChem CID 83947396) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid
PubChem CID83947396
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid
SMILESCc1ccc2c(CCN3CCCC3)c(C)[nH]c2c1C(=O)O
InChIInChI=1S/C17H22N2O2/c1-11-5-6-14-13(7-10-19-8-3-4-9-19)12(2)18-16(14)15(11)17(20)21/h5-6,18H,3-4,7-10H2,1-2H3,(H,20,21)
InChIKeyGATBRDLPDDLSHK-UHFFFAOYSA-N
XLogP3.12
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid
CID 83947397
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
2,7,8-trimethyl-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one
CID 709555
2,7-dimethyl-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole
CID 170864121
4-methyl-2-oxo-1-(4-pyrrolidin-1-ylbutyl)pyridine-3-carboxylic acid
CID 170506720
1-(2-methylnaphthalen-1-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052523
7-fluoro-2-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole
CID 95433584
benzyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 10110089
6-methyl-3-propan-2-yl-1H-indole-7-carboxylic acid
CID 83946574
2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83947123

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid?
The IUPAC name of 2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid (CID 83947396) is 2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid is Cc1ccc2c(CCN3CCCC3)c(C)[nH]c2c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid?
The InChIKey is GATBRDLPDDLSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-5-6-14-13(7-10-19-8-3-4-9-19)12(2)18-16(14)15(11)17(20)21/h5-6,18H,3-4,7-10H2,1-2H3,(H,20,21).
What are the key properties of 2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid?
2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-7-carboxylic acid is sourced from PubChem (CID 83947396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).