1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid

C14H18N2O3 — CID 83946424

IUPAC1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid
SMILESCc1ccc2c(C(C)O)cn(CCN)c2c1C(=O)O
InChIInChI=1S/C14H18N2O3/c1-8-3-4-10-11(9(2)17)7-16(6-5-15)13(10)12(8)14(18)19/h3-4,7,9,17H,5-6,15H2,1-2H3,(H,18,19)
InChIKeyKGKXXXPOPWSHHG-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.66
Rot. Bonds4

About 1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid

1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid (PubChem CID 83946424) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid
PubChem CID83946424
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid
SMILESCc1ccc2c(C(C)O)cn(CCN)c2c1C(=O)O
InChIInChI=1S/C14H18N2O3/c1-8-3-4-10-11(9(2)17)7-16(6-5-15)13(10)12(8)14(18)19/h3-4,7,9,17H,5-6,15H2,1-2H3,(H,18,19)
InChIKeyKGKXXXPOPWSHHG-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

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Related Compounds

1-ethyl-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid
CID 83946318
1-(2-aminoethyl)-3-(1-hydroxyethyl)-7-methylindole-5-carboxylic acid
CID 83946012
1-[1-(2-aminoethyl)-6,7-dichloroindol-3-yl]ethanol
CID 83944817
3-(2-aminoethyl)-1-ethyl-6-methylindole-7-carboxylic acid
CID 83946328
1-(3-aminopropyl)-3-(1-hydroxyethyl)indole-7-carboxylic acid
CID 83945440
3-(3-aminopropyl)-1-(3-hydroxypropyl)-6-methylindole-7-carboxylic acid
CID 83946411
1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid
CID 83946407
1-ethyl-3,6-dimethylindole-7-carboxylic acid
CID 83946322
1-[1-(3-aminopropyl)-4,7-dimethylindol-3-yl]ethanol
CID 83944930
1,3-dibutyl-6-methylindole-7-carboxylic acid
CID 83946379
3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid
CID 83964746
3-(2-aminoethyl)-1-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964766

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid (CID 83946424) is 1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid is Cc1ccc2c(C(C)O)cn(CCN)c2c1C(=O)O.
What is the InChIKey of 1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid?
The InChIKey is KGKXXXPOPWSHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-8-3-4-10-11(9(2)17)7-16(6-5-15)13(10)12(8)14(18)19/h3-4,7,9,17H,5-6,15H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid?
1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-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)-6-methylindole-7-carboxylic acid is sourced from PubChem (CID 83946424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).