2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid

C17H22N2O3 — CID 22311946

IUPAC2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid
SMILESCc1[nH]c2ccc(OCCN3CCC(C)C3)cc2c1C(=O)O
InChIInChI=1S/C17H22N2O3/c1-11-5-6-19(10-11)7-8-22-13-3-4-15-14(9-13)16(17(20)21)12(2)18-15/h3-4,9,11,18H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyKXLHZYWHCIHCBI-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.90
Rot. Bonds5

About 2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid

2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid (PubChem CID 22311946) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid
PubChem CID22311946
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid
SMILESCc1[nH]c2ccc(OCCN3CCC(C)C3)cc2c1C(=O)O
InChIInChI=1S/C17H22N2O3/c1-11-5-6-19(10-11)7-8-22-13-3-4-15-14(9-13)16(17(20)21)12(2)18-15/h3-4,9,11,18H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyKXLHZYWHCIHCBI-UHFFFAOYSA-N
XLogP2.90
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid (CID 22311946) is 2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid is Cc1[nH]c2ccc(OCCN3CCC(C)C3)cc2c1C(=O)O.
What is the InChIKey of 2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid?
The InChIKey is KXLHZYWHCIHCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11-5-6-19(10-11)7-8-22-13-3-4-15-14(9-13)16(17(20)21)12(2)18-15/h3-4,9,11,18H,5-8,10H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid?
2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 22311946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).