3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid

C16H22N2O2 — CID 83946225

IUPAC3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid
SMILESCCn1cc(CCN)c2cc(C(C)C)cc(C(=O)O)c21
InChIInChI=1S/C16H22N2O2/c1-4-18-9-11(5-6-17)13-7-12(10(2)3)8-14(15(13)18)16(19)20/h7-10H,4-6,17H2,1-3H3,(H,19,20)
InChIKeyXPNKKZZOCWRCEA-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.98
Rot. Bonds5

About 3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid

3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid (PubChem CID 83946225) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid
PubChem CID83946225
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid
SMILESCCn1cc(CCN)c2cc(C(C)C)cc(C(=O)O)c21
InChIInChI=1S/C16H22N2O2/c1-4-18-9-11(5-6-17)13-7-12(10(2)3)8-14(15(13)18)16(19)20/h7-10H,4-6,17H2,1-3H3,(H,19,20)
InChIKeyXPNKKZZOCWRCEA-UHFFFAOYSA-N
XLogP2.98
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946236
1-ethyl-5-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-7-carboxylic acid
CID 83947984
3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946285
3-(3-aminopropyl)-1-ethyl-5-methylindole-7-carboxylic acid
CID 83946029
3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid
CID 83946264
3-(2-aminoethyl)-7-tert-butyl-1-ethylindole-5-carboxylic acid
CID 83945572
1,3-diethyl-5-methylindole-7-carboxylic acid
CID 83946021
1,3,5-triethylindole-7-carboxylic acid
CID 83946119
2-[3-(2-aminoethyl)-5-propan-2-ylindol-1-yl]acetic acid
CID 83945028
3-(2-aminoethyl)-1-ethyl-6-methylindole-7-carboxylic acid
CID 83946328
1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964676
1-(2-aminoethyl)-3-(3-aminopropyl)-5-methylindole-7-carboxylic acid
CID 83946116

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid?
The IUPAC name of 3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid (CID 83946225) is 3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid.
What is the SMILES notation for 3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid?
The canonical SMILES for 3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid is CCn1cc(CCN)c2cc(C(C)C)cc(C(=O)O)c21.
What is the InChIKey of 3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid?
The InChIKey is XPNKKZZOCWRCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-18-9-11(5-6-17)13-7-12(10(2)3)8-14(15(13)18)16(19)20/h7-10H,4-6,17H2,1-3H3,(H,19,20).
What are the key properties of 3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid?
3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid is sourced from PubChem (CID 83946225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).