1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid

C15H20N2O3 — CID 83963959

IUPAC1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid
SMILESCc1cc2c(C(C)O)c(C)n(CCN)c2cc1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-8-6-12-13(7-11(8)15(19)20)17(5-4-16)9(2)14(12)10(3)18/h6-7,10,18H,4-5,16H2,1-3H3,(H,19,20)
InChIKeyWTXIBUPPVSCPAB-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.97
Rot. Bonds4

About 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid

1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid (PubChem CID 83963959) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid
PubChem CID83963959
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid
SMILESCc1cc2c(C(C)O)c(C)n(CCN)c2cc1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-8-6-12-13(7-11(8)15(19)20)17(5-4-16)9(2)14(12)10(3)18/h6-7,10,18H,4-5,16H2,1-3H3,(H,19,20)
InChIKeyWTXIBUPPVSCPAB-UHFFFAOYSA-N
XLogP1.97
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963953
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83963675
1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964464
1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963567
1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964376
1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964382
1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964676
3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963944
1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
CID 83964053
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307
3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid
CID 83964250

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid (CID 83963959) is 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid is Cc1cc2c(C(C)O)c(C)n(CCN)c2cc1C(=O)O.
What is the InChIKey of 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid?
The InChIKey is WTXIBUPPVSCPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-8-6-12-13(7-11(8)15(19)20)17(5-4-16)9(2)14(12)10(3)18/h6-7,10,18H,4-5,16H2,1-3H3,(H,19,20).
What are the key properties of 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid?
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid is sourced from PubChem (CID 83963959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).