1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid

C17H24N4O2 — CID 83947850

IUPAC1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
SMILESNCCn1cc(CCN2CCNCC2)c2c(C(=O)O)cccc21
InChIInChI=1S/C17H24N4O2/c18-5-9-21-12-13(4-8-20-10-6-19-7-11-20)16-14(17(22)23)2-1-3-15(16)21/h1-3,12,19H,4-11,18H2,(H,22,23)
InChIKeyHUTAFNQAGMNPME-UHFFFAOYSA-N
MW316.41 g/mol
LogP0.75
Rot. Bonds6

About 1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid

1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid (PubChem CID 83947850) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
PubChem CID83947850
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
SMILESNCCn1cc(CCN2CCNCC2)c2c(C(=O)O)cccc21
InChIInChI=1S/C17H24N4O2/c18-5-9-21-12-13(4-8-20-10-6-19-7-11-20)16-14(17(22)23)2-1-3-15(16)21/h1-3,12,19H,4-11,18H2,(H,22,23)
InChIKeyHUTAFNQAGMNPME-UHFFFAOYSA-N
XLogP0.75
TPSA83.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid (CID 83947850) is 1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid is NCCn1cc(CCN2CCNCC2)c2c(C(=O)O)cccc21.
What is the InChIKey of 1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid?
The InChIKey is HUTAFNQAGMNPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c18-5-9-21-12-13(4-8-20-10-6-19-7-11-20)16-14(17(22)23)2-1-3-15(16)21/h1-3,12,19H,4-11,18H2,(H,22,23).
What are the key properties of 1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid?
1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid has a molecular weight of 316.41 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid is sourced from PubChem (CID 83947850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).