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

C16H22N2O3 — CID 83946236

IUPAC3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)c2c(c1)c(CCN)cn2CCO
InChIInChI=1S/C16H22N2O3/c1-10(2)12-7-13-11(3-4-17)9-18(5-6-19)15(13)14(8-12)16(20)21/h7-10,19H,3-6,17H2,1-2H3,(H,20,21)
InChIKeyDVXAXALFUGJHJS-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.96
Rot. Bonds6

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

3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid (PubChem CID 83946236) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid
PubChem CID83946236
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)c2c(c1)c(CCN)cn2CCO
InChIInChI=1S/C16H22N2O3/c1-10(2)12-7-13-11(3-4-17)9-18(5-6-19)15(13)14(8-12)16(20)21/h7-10,19H,3-6,17H2,1-2H3,(H,20,21)
InChIKeyDVXAXALFUGJHJS-UHFFFAOYSA-N
XLogP1.96
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83946225
3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946285
3-(3-aminopropyl)-1-(2-hydroxyethyl)-5-methylindole-7-carboxylic acid
CID 83946040
1-ethyl-5-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-7-carboxylic acid
CID 83947984
3-(2-aminoethyl)-7-ethyl-1-(2-hydroxyethyl)indole-5-carboxylic acid
CID 83945854
1-(2-aminoethyl)-3-(3-aminopropyl)-5-methylindole-7-carboxylic acid
CID 83946116
1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964676
1,3-bis(2-aminoethyl)indole-7-carboxylic acid
CID 83945459
3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid
CID 83946264
1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid
CID 83946020
2-[3-(2-aminoethyl)-5-propan-2-ylindol-1-yl]acetic acid
CID 83945028
1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid
CID 83945550

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid?
The IUPAC name of 3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid (CID 83946236) is 3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid.
What is the SMILES notation for 3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid?
The canonical SMILES for 3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid is CC(C)c1cc(C(=O)O)c2c(c1)c(CCN)cn2CCO.
What is the InChIKey of 3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid?
The InChIKey is DVXAXALFUGJHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)12-7-13-11(3-4-17)9-18(5-6-19)15(13)14(8-12)16(20)21/h7-10,19H,3-6,17H2,1-2H3,(H,20,21).
What are the key properties of 3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid?
3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid is sourced from PubChem (CID 83946236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).