4-(1H-indol-5-ylamino)butanoic acid

C12H14N2O2 — CID 82539531

IUPAC4-(1H-indol-5-ylamino)butanoic acid
SMILESO=C(O)CCCNc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H14N2O2/c15-12(16)2-1-6-13-10-3-4-11-9(8-10)5-7-14-11/h3-5,7-8,13-14H,1-2,6H2,(H,15,16)
InChIKeyZUIOWFNQGAHHKB-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.44
Rot. Bonds5

About 4-(1H-indol-5-ylamino)butanoic acid

4-(1H-indol-5-ylamino)butanoic acid (PubChem CID 82539531) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-(1H-indol-5-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(1H-indol-5-ylamino)butanoic acid
PubChem CID82539531
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-(1H-indol-5-ylamino)butanoic acid
SMILESO=C(O)CCCNc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H14N2O2/c15-12(16)2-1-6-13-10-3-4-11-9(8-10)5-7-14-11/h3-5,7-8,13-14H,1-2,6H2,(H,15,16)
InChIKeyZUIOWFNQGAHHKB-UHFFFAOYSA-N
XLogP2.44
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-indol-5-ylamino)-4-oxobutanoic acid
CID 54867490
6-(naphthalen-2-ylamino)hexanoic acid
CID 14979105
5-(naphthalen-2-ylamino)pentanoic acid
CID 28972022
N-(2-methoxyethyl)-1H-indol-5-amine
CID 82539811
N-(1H-indol-5-yl)-4-(propan-2-ylamino)butanamide
CID 61249519
N-(1H-indol-5-yl)-6-(pyrimidin-2-ylamino)hexanamide
CID 71707606
hexanedioic acid;bis(1-(1H-indol-5-yl)ethanamine)
CID 15140319
6-(1-benzothiophen-5-ylamino)hexanoic acid
CID 65476249
3-[4-(1H-indole-5-carbonylamino)phenyl]propanoic acid
CID 75495645
N-(2-propan-2-yloxyethyl)-1H-indol-5-amine
CID 118901042
N-(2-methylpropyl)-1H-indol-5-amine
CID 43204243
5-(3,4-difluoroanilino)pentanoic acid
CID 28972140

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-5-ylamino)butanoic acid?
The IUPAC name of 4-(1H-indol-5-ylamino)butanoic acid (CID 82539531) is 4-(1H-indol-5-ylamino)butanoic acid.
What is the SMILES notation for 4-(1H-indol-5-ylamino)butanoic acid?
The canonical SMILES for 4-(1H-indol-5-ylamino)butanoic acid is O=C(O)CCCNc1ccc2[nH]ccc2c1.
What is the InChIKey of 4-(1H-indol-5-ylamino)butanoic acid?
The InChIKey is ZUIOWFNQGAHHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-12(16)2-1-6-13-10-3-4-11-9(8-10)5-7-14-11/h3-5,7-8,13-14H,1-2,6H2,(H,15,16).
What are the key properties of 4-(1H-indol-5-ylamino)butanoic acid?
4-(1H-indol-5-ylamino)butanoic acid has a molecular weight of 218.26 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-5-ylamino)butanoic acid is sourced from PubChem (CID 82539531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).