3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid

C16H22N2O2 — CID 83964746

IUPAC3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid
SMILESCc1ccc2c(CCN)c(C)n(C(C)C)c2c1C(=O)O
InChIInChI=1S/C16H22N2O2/c1-9(2)18-11(4)12(7-8-17)13-6-5-10(3)14(15(13)18)16(19)20/h5-6,9H,7-8,17H2,1-4H3,(H,19,20)
InChIKeyXHWFYXTUYWUUBZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.04
Rot. Bonds4

About 3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid

3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid (PubChem CID 83964746) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid
PubChem CID83964746
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid
SMILESCc1ccc2c(CCN)c(C)n(C(C)C)c2c1C(=O)O
InChIInChI=1S/C16H22N2O2/c1-9(2)18-11(4)12(7-8-17)13-6-5-10(3)14(15(13)18)16(19)20/h5-6,9H,7-8,17H2,1-4H3,(H,19,20)
InChIKeyXHWFYXTUYWUUBZ-UHFFFAOYSA-N
XLogP3.04
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83963643
3-(2-aminoethyl)-1-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964766
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944293
1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid
CID 83964774
3-(2-aminoethyl)-1-ethyl-6-methylindole-7-carboxylic acid
CID 83946328
1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964764
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964701
1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid
CID 83946424
3-(3-aminopropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944292
1-ethyl-3,6-dimethylindole-7-carboxylic acid
CID 83946322
1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid
CID 83964747
3-(3-aminopropyl)-1-(3-hydroxypropyl)-6-methylindole-7-carboxylic acid
CID 83946411

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid?
The IUPAC name of 3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid (CID 83964746) is 3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid.
What is the SMILES notation for 3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid?
The canonical SMILES for 3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid is Cc1ccc2c(CCN)c(C)n(C(C)C)c2c1C(=O)O.
What is the InChIKey of 3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid?
The InChIKey is XHWFYXTUYWUUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-9(2)18-11(4)12(7-8-17)13-6-5-10(3)14(15(13)18)16(19)20/h5-6,9H,7-8,17H2,1-4H3,(H,19,20).
What are the key properties of 3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid?
3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid is sourced from PubChem (CID 83964746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).