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

C16H22N2O2 — CID 83964376

IUPAC1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c(C(C)C)c(C)n(CCN)c12
InChIInChI=1S/C16H22N2O2/c1-9(2)14-11(4)18(6-5-17)15-10(3)7-12(16(19)20)8-13(14)15/h7-9H,5-6,17H2,1-4H3,(H,19,20)
InChIKeyGWUFNDHDKBLGGR-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.04
Rot. Bonds4

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

1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid (PubChem CID 83964376) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
PubChem CID83964376
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c(C(C)C)c(C)n(CCN)c12
InChIInChI=1S/C16H22N2O2/c1-9(2)14-11(4)18(6-5-17)15-10(3)7-12(16(19)20)8-13(14)15/h7-9H,5-6,17H2,1-4H3,(H,19,20)
InChIKeyGWUFNDHDKBLGGR-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

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964287
1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964267
1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83964145
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83963791
1-(2-aminoethyl)-3-(1-hydroxyethyl)-7-methylindole-5-carboxylic acid
CID 83946012
1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid
CID 83946020
3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid
CID 83964290
3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83945973
3-formyl-2,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83947234
1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963953
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid (CID 83964376) is 1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid is Cc1cc(C(=O)O)cc2c(C(C)C)c(C)n(CCN)c12.
What is the InChIKey of 1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid?
The InChIKey is GWUFNDHDKBLGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-9(2)14-11(4)18(6-5-17)15-10(3)7-12(16(19)20)8-13(14)15/h7-9H,5-6,17H2,1-4H3,(H,19,20).
What are the key properties of 1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid?
1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-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 1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 83964376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).