4-amino-3-(1H-indol-7-yl)butanoic acid

C12H14N2O2 — CID 82614844

IUPAC4-amino-3-(1H-indol-7-yl)butanoic acid
SMILESNCC(CC(=O)O)c1cccc2cc[nH]c12
InChIInChI=1S/C12H14N2O2/c13-7-9(6-11(15)16)10-3-1-2-8-4-5-14-12(8)10/h1-5,9,14H,6-7,13H2,(H,15,16)
InChIKeyCPWSTGNYYQQJJN-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.68
Rot. Bonds4

About 4-amino-3-(1H-indol-7-yl)butanoic acid

4-amino-3-(1H-indol-7-yl)butanoic acid (PubChem CID 82614844) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-amino-3-(1H-indol-7-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-(1H-indol-7-yl)butanoic acid
PubChem CID82614844
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-amino-3-(1H-indol-7-yl)butanoic acid
SMILESNCC(CC(=O)O)c1cccc2cc[nH]c12
InChIInChI=1S/C12H14N2O2/c13-7-9(6-11(15)16)10-3-1-2-8-4-5-14-12(8)10/h1-5,9,14H,6-7,13H2,(H,15,16)
InChIKeyCPWSTGNYYQQJJN-UHFFFAOYSA-N
XLogP1.68
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1H-indol-7-yl)butanoic acid?
The IUPAC name of 4-amino-3-(1H-indol-7-yl)butanoic acid (CID 82614844) is 4-amino-3-(1H-indol-7-yl)butanoic acid.
What is the SMILES notation for 4-amino-3-(1H-indol-7-yl)butanoic acid?
The canonical SMILES for 4-amino-3-(1H-indol-7-yl)butanoic acid is NCC(CC(=O)O)c1cccc2cc[nH]c12.
What is the InChIKey of 4-amino-3-(1H-indol-7-yl)butanoic acid?
The InChIKey is CPWSTGNYYQQJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-7-9(6-11(15)16)10-3-1-2-8-4-5-14-12(8)10/h1-5,9,14H,6-7,13H2,(H,15,16).
What are the key properties of 4-amino-3-(1H-indol-7-yl)butanoic acid?
4-amino-3-(1H-indol-7-yl)butanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1H-indol-7-yl)butanoic acid is sourced from PubChem (CID 82614844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).