1,3-bis(2-aminoethyl)indole-7-carboxylic acid

C13H17N3O2 — CID 83945459

IUPAC1,3-bis(2-aminoethyl)indole-7-carboxylic acid
SMILESNCCc1cn(CCN)c2c(C(=O)O)cccc12
InChIInChI=1S/C13H17N3O2/c14-5-4-9-8-16(7-6-15)12-10(9)2-1-3-11(12)13(17)18/h1-3,8H,4-7,14-15H2,(H,17,18)
InChIKeyJBTVMMZIZCZRAL-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.80
Rot. Bonds5

About 1,3-bis(2-aminoethyl)indole-7-carboxylic acid

1,3-bis(2-aminoethyl)indole-7-carboxylic acid (PubChem CID 83945459) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1,3-bis(2-aminoethyl)indole-7-carboxylic acid.

Molecular Properties

Compound Name1,3-bis(2-aminoethyl)indole-7-carboxylic acid
PubChem CID83945459
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1,3-bis(2-aminoethyl)indole-7-carboxylic acid
SMILESNCCc1cn(CCN)c2c(C(=O)O)cccc12
InChIInChI=1S/C13H17N3O2/c14-5-4-9-8-16(7-6-15)12-10(9)2-1-3-11(12)13(17)18/h1-3,8H,4-7,14-15H2,(H,17,18)
InChIKeyJBTVMMZIZCZRAL-UHFFFAOYSA-N
XLogP0.80
TPSA94.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-aminoethyl)indole-7-carboxylic acid?
The IUPAC name of 1,3-bis(2-aminoethyl)indole-7-carboxylic acid (CID 83945459) is 1,3-bis(2-aminoethyl)indole-7-carboxylic acid.
What is the SMILES notation for 1,3-bis(2-aminoethyl)indole-7-carboxylic acid?
The canonical SMILES for 1,3-bis(2-aminoethyl)indole-7-carboxylic acid is NCCc1cn(CCN)c2c(C(=O)O)cccc12.
What is the InChIKey of 1,3-bis(2-aminoethyl)indole-7-carboxylic acid?
The InChIKey is JBTVMMZIZCZRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-5-4-9-8-16(7-6-15)12-10(9)2-1-3-11(12)13(17)18/h1-3,8H,4-7,14-15H2,(H,17,18).
What are the key properties of 1,3-bis(2-aminoethyl)indole-7-carboxylic acid?
1,3-bis(2-aminoethyl)indole-7-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-aminoethyl)indole-7-carboxylic acid is sourced from PubChem (CID 83945459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).