2-(5-amino-1H-indol-3-yl)butanoic acid

C12H14N2O2 — CID 57352783

IUPAC2-(5-amino-1H-indol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1c[nH]c2ccc(N)cc12
InChIInChI=1S/C12H14N2O2/c1-2-8(12(15)16)10-6-14-11-4-3-7(13)5-9(10)11/h3-6,8,14H,2,13H2,1H3,(H,15,16)
InChIKeyVXZGQTLMQPDXHW-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.33
Rot. Bonds3

About 2-(5-amino-1H-indol-3-yl)butanoic acid

2-(5-amino-1H-indol-3-yl)butanoic acid (PubChem CID 57352783) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-(5-amino-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-amino-1H-indol-3-yl)butanoic acid
PubChem CID57352783
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-(5-amino-1H-indol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1c[nH]c2ccc(N)cc12
InChIInChI=1S/C12H14N2O2/c1-2-8(12(15)16)10-6-14-11-4-3-7(13)5-9(10)11/h3-6,8,14H,2,13H2,1H3,(H,15,16)
InChIKeyVXZGQTLMQPDXHW-UHFFFAOYSA-N
XLogP2.33
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-yl-1H-indol-5-amine
CID 90162786
2-(5-amino-1H-indol-3-yl)acetic acid
CID 24974925
2-(5-fluoro-1H-indol-3-yl)hexanoic acid
CID 67748915
ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate
CID 102584292
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517
ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate
CID 102584291
ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 10890233
2-(3-aminonaphthalen-1-yl)butanoic acid
CID 67115585
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
methyl 4-[1-(5-amino-1H-indol-3-yl)but-3-ynyl]-3-methoxybenzoate
CID 54048904
ethyl 4-amino-2-(5-fluoro-1H-indol-3-yl)butanoate
CID 57300309
5-amino-1H-indole-3-carboxylate
CID 36690512

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1H-indol-3-yl)butanoic acid?
The IUPAC name of 2-(5-amino-1H-indol-3-yl)butanoic acid (CID 57352783) is 2-(5-amino-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 2-(5-amino-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 2-(5-amino-1H-indol-3-yl)butanoic acid is CCC(C(=O)O)c1c[nH]c2ccc(N)cc12.
What is the InChIKey of 2-(5-amino-1H-indol-3-yl)butanoic acid?
The InChIKey is VXZGQTLMQPDXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-8(12(15)16)10-6-14-11-4-3-7(13)5-9(10)11/h3-6,8,14H,2,13H2,1H3,(H,15,16).
What are the key properties of 2-(5-amino-1H-indol-3-yl)butanoic acid?
2-(5-amino-1H-indol-3-yl)butanoic acid has a molecular weight of 218.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 57352783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).