7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid

C20H28N2O2 — CID 83947188

IUPAC7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2c(C(C)(C)C)cc(C(=O)O)cc2c1CCN1CCCC1
InChIInChI=1S/C20H28N2O2/c1-13-15(7-10-22-8-5-6-9-22)16-11-14(19(23)24)12-17(18(16)21-13)20(2,3)4/h11-12,21H,5-10H2,1-4H3,(H,23,24)
InChIKeyIJYRURLOHPDXGU-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.11
Rot. Bonds4

About 7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid

7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid (PubChem CID 83947188) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid
PubChem CID83947188
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2c(C(C)(C)C)cc(C(=O)O)cc2c1CCN1CCCC1
InChIInChI=1S/C20H28N2O2/c1-13-15(7-10-22-8-5-6-9-22)16-11-14(19(23)24)12-17(18(16)21-13)20(2,3)4/h11-12,21H,5-10H2,1-4H3,(H,23,24)
InChIKeyIJYRURLOHPDXGU-UHFFFAOYSA-N
XLogP4.11
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid?
The IUPAC name of 7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid (CID 83947188) is 7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid is Cc1[nH]c2c(C(C)(C)C)cc(C(=O)O)cc2c1CCN1CCCC1.
What is the InChIKey of 7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid?
The InChIKey is IJYRURLOHPDXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-13-15(7-10-22-8-5-6-9-22)16-11-14(19(23)24)12-17(18(16)21-13)20(2,3)4/h11-12,21H,5-10H2,1-4H3,(H,23,24).
What are the key properties of 7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid?
7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid has a molecular weight of 328.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 83947188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).