3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid

C15H15N3O2 — CID 116878808

IUPAC3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid
SMILESCC(CC(=O)O)c1ncc(-c2c[nH]c3ccccc23)[nH]1
InChIInChI=1S/C15H15N3O2/c1-9(6-14(19)20)15-17-8-13(18-15)11-7-16-12-5-3-2-4-10(11)12/h2-5,7-9,16H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyHRYGMEZSPIPDJP-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.14
Rot. Bonds4

About 3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid

3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid (PubChem CID 116878808) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid
PubChem CID116878808
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid
SMILESCC(CC(=O)O)c1ncc(-c2c[nH]c3ccccc23)[nH]1
InChIInChI=1S/C15H15N3O2/c1-9(6-14(19)20)15-17-8-13(18-15)11-7-16-12-5-3-2-4-10(11)12/h2-5,7-9,16H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyHRYGMEZSPIPDJP-UHFFFAOYSA-N
XLogP3.14
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]propanoic acid
CID 116878761
3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid
CID 116878816
4-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butan-2-amine
CID 116877105
3-(5-pyridin-4-yl-1H-imidazol-2-yl)butanoic acid
CID 116878821
3-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116878799
2-(1H-indol-3-ylsulfanyl)butanedioic acid
CID 11837363
6-(1H-indol-3-yl)-1H-pyrimidin-2-one
CID 116900685
4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid
CID 82287914
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
2-(1H-indol-3-yl)butanedioic acid
CID 588708
3-[4-(1H-indol-3-yl)pyrimidin-5-yl]propanoic acid
CID 82304795

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid?
The IUPAC name of 3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid (CID 116878808) is 3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid.
What is the SMILES notation for 3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid?
The canonical SMILES for 3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid is CC(CC(=O)O)c1ncc(-c2c[nH]c3ccccc23)[nH]1.
What is the InChIKey of 3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid?
The InChIKey is HRYGMEZSPIPDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9(6-14(19)20)15-17-8-13(18-15)11-7-16-12-5-3-2-4-10(11)12/h2-5,7-9,16H,6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid?
3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid is sourced from PubChem (CID 116878808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).