3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid

C16H22N2O2 — CID 83964290

IUPAC3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid
SMILESCCn1c(C)c(CCCN)c2cc(C(=O)O)cc(C)c21
InChIInChI=1S/C16H22N2O2/c1-4-18-11(3)13(6-5-7-17)14-9-12(16(19)20)8-10(2)15(14)18/h8-9H,4-7,17H2,1-3H3,(H,19,20)
InChIKeyPUBUSDVQBXVXPA-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.87
Rot. Bonds5

About 3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid

3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid (PubChem CID 83964290) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid
PubChem CID83964290
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid
SMILESCCn1c(C)c(CCCN)c2cc(C(=O)O)cc(C)c21
InChIInChI=1S/C16H22N2O2/c1-4-18-11(3)13(6-5-7-17)14-9-12(16(19)20)8-10(2)15(14)18/h8-9H,4-7,17H2,1-3H3,(H,19,20)
InChIKeyPUBUSDVQBXVXPA-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83963793
1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964287
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163
1-(3-aminopropyl)-3,7-diethyl-2-methylindole-5-carboxylic acid
CID 83964262
3-(2-aminoethyl)-1-ethyl-2,5-dimethylindole-7-carboxylic acid
CID 83964390
3-(2-aminoethyl)-7-ethyl-1-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83964261
1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid
CID 83963865
9-(3-aminopropyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 83946860
1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964376
1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
CID 83944551
3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83964195

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid (CID 83964290) is 3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid is CCn1c(C)c(CCCN)c2cc(C(=O)O)cc(C)c21.
What is the InChIKey of 3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid?
The InChIKey is PUBUSDVQBXVXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-18-11(3)13(6-5-7-17)14-9-12(16(19)20)8-10(2)15(14)18/h8-9H,4-7,17H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid?
3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 83964290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).