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

C16H22N2O2 — CID 83964676

IUPAC1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid
SMILESCc1c(C)n(CCN)c2c(C(=O)O)cc(C(C)C)cc12
InChIInChI=1S/C16H22N2O2/c1-9(2)12-7-13-10(3)11(4)18(6-5-17)15(13)14(8-12)16(19)20/h7-9H,5-6,17H2,1-4H3,(H,19,20)
InChIKeyJWHYOPCHDHCQQT-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.04
Rot. Bonds4

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

1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid (PubChem CID 83964676) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid
PubChem CID83964676
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid
SMILESCc1c(C)n(CCN)c2c(C(=O)O)cc(C(C)C)cc12
InChIInChI=1S/C16H22N2O2/c1-9(2)12-7-13-10(3)11(4)18(6-5-17)15(13)14(8-12)16(19)20/h7-9H,5-6,17H2,1-4H3,(H,19,20)
InChIKeyJWHYOPCHDHCQQT-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-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669
3-acetyl-1-(2-hydroxyethyl)-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83947302
2,3,5-trimethyl-1-propylindole-7-carboxylic acid
CID 83964415
3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946236
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83963675
2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid
CID 83964639
3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83946225
1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964464
1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964376
1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83964458
1-(2-aminoethyl)-5-ethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83946210
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963959

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid (CID 83964676) is 1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid is Cc1c(C)n(CCN)c2c(C(=O)O)cc(C(C)C)cc12.
What is the InChIKey of 1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid?
The InChIKey is JWHYOPCHDHCQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-9(2)12-7-13-10(3)11(4)18(6-5-17)15(13)14(8-12)16(19)20/h7-9H,5-6,17H2,1-4H3,(H,19,20).
What are the key properties of 1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid?
1-(2-aminoethyl)-2,3-dimethyl-5-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 1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid is sourced from PubChem (CID 83964676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).