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

C12H14N2O2 — CID 82614845

IUPAC4-amino-4-(1H-indol-7-yl)butanoic acid
SMILESNC(CCC(=O)O)c1cccc2cc[nH]c12
InChIInChI=1S/C12H14N2O2/c13-10(4-5-11(15)16)9-3-1-2-8-6-7-14-12(8)9/h1-3,6-7,10,14H,4-5,13H2,(H,15,16)
InChIKeyWFNBHIJTUMOMEG-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.03
Rot. Bonds4

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

4-amino-4-(1H-indol-7-yl)butanoic acid (PubChem CID 82614845) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-amino-4-(1H-indol-7-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(1H-indol-7-yl)butanoic acid
PubChem CID82614845
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-amino-4-(1H-indol-7-yl)butanoic acid
SMILESNC(CCC(=O)O)c1cccc2cc[nH]c12
InChIInChI=1S/C12H14N2O2/c13-10(4-5-11(15)16)9-3-1-2-8-6-7-14-12(8)9/h1-3,6-7,10,14H,4-5,13H2,(H,15,16)
InChIKeyWFNBHIJTUMOMEG-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(1H-indol-7-yl)propan-1-amine
CID 55254624
methyl (3R)-3-amino-3-(1H-indol-7-yl)propanoate
CID 165356161
4-amino-3-(1H-indol-7-yl)butanoic acid
CID 82614844
(3S)-3-(1H-indol-7-yl)butanoic acid
CID 96762196
1-amino-1-(1H-indol-7-yl)propan-2-one
CID 55270531
8-[(1R)-1-amino-3-carboxypropyl]naphthalene-1-carboxylic acid
CID 165347390
2-hydroxy-2-(1H-indol-7-yl)acetic acid
CID 82403712
4-amino-4-(2-aminophenyl)butanoic acid
CID 55297082
1-(1H-indol-7-yl)ethanamine
CID 68767780
2-(1H-indol-7-yl)-3-methylbutanoic acid
CID 82614338
4-amino-4-(2-bromo-3-chlorophenyl)butanoic acid
CID 117472463
4-amino-4-(1H-indol-3-yl)butanoic acid
CID 82614837

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(1H-indol-7-yl)butanoic acid?
The IUPAC name of 4-amino-4-(1H-indol-7-yl)butanoic acid (CID 82614845) is 4-amino-4-(1H-indol-7-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(1H-indol-7-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(1H-indol-7-yl)butanoic acid is NC(CCC(=O)O)c1cccc2cc[nH]c12.
What is the InChIKey of 4-amino-4-(1H-indol-7-yl)butanoic acid?
The InChIKey is WFNBHIJTUMOMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-10(4-5-11(15)16)9-3-1-2-8-6-7-14-12(8)9/h1-3,6-7,10,14H,4-5,13H2,(H,15,16).
What are the key properties of 4-amino-4-(1H-indol-7-yl)butanoic acid?
4-amino-4-(1H-indol-7-yl)butanoic acid has a molecular weight of 218.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(1H-indol-7-yl)butanoic acid is sourced from PubChem (CID 82614845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).