1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid

C14H18N2O3 — CID 83963675

IUPAC1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid
SMILESCc1c(C(C)O)c2cccc(C(=O)O)c2n1CCN
InChIInChI=1S/C14H18N2O3/c1-8-12(9(2)17)10-4-3-5-11(14(18)19)13(10)16(8)7-6-15/h3-5,9,17H,6-7,15H2,1-2H3,(H,18,19)
InChIKeyGDKMXWZCPHFASL-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.66
Rot. Bonds4

About 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid

1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid (PubChem CID 83963675) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid
PubChem CID83963675
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid
SMILESCc1c(C(C)O)c2cccc(C(=O)O)c2n1CCN
InChIInChI=1S/C14H18N2O3/c1-8-12(9(2)17)10-4-3-5-11(14(18)19)13(10)16(8)7-6-15/h3-5,9,17H,6-7,15H2,1-2H3,(H,18,19)
InChIKeyGDKMXWZCPHFASL-UHFFFAOYSA-N
XLogP1.66
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.66
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-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963959
1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964464
1-(3-aminopropyl)-3-ethyl-2-methylindole-7-carboxylic acid
CID 83963664
1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid
CID 83963670
1-butyl-2,3-dimethylindole-7-carboxylic acid
CID 83963647
1-(3-aminopropyl)-3-(1-hydroxyethyl)indole-7-carboxylic acid
CID 83945440
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83963643
1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964676
1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964382
1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
CID 83964053
1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964376
1,3-bis(2-aminoethyl)indole-7-carboxylic acid
CID 83945459

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid (CID 83963675) is 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid is Cc1c(C(C)O)c2cccc(C(=O)O)c2n1CCN.
What is the InChIKey of 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid?
The InChIKey is GDKMXWZCPHFASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-8-12(9(2)17)10-4-3-5-11(14(18)19)13(10)16(8)7-6-15/h3-5,9,17H,6-7,15H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid?
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.66, 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-methylindole-7-carboxylic acid is sourced from PubChem (CID 83963675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).