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

C15H18N2O3 — CID 120522675

IUPAC3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCc1ccc2[nH]ccc2c1
InChIInChI=1S/C15H18N2O3/c1-10(8-15(19)20)17-14(18)5-3-11-2-4-13-12(9-11)6-7-16-13/h2,4,6-7,9-10,16H,3,5,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyDWSDNHGBNNBSSD-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.08
Rot. Bonds6

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

3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid (PubChem CID 120522675) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid
PubChem CID120522675
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCc1ccc2[nH]ccc2c1
InChIInChI=1S/C15H18N2O3/c1-10(8-15(19)20)17-14(18)5-3-11-2-4-13-12(9-11)6-7-16-13/h2,4,6-7,9-10,16H,3,5,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyDWSDNHGBNNBSSD-UHFFFAOYSA-N
XLogP2.08
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2-[3-(1H-indol-5-yl)propanoylamino]propanoate
CID 84598942
3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid
CID 120512445
(2R)-5-amino-2-[3-(1H-indol-5-yl)propanoylamino]-5-oxopentanoic acid
CID 166310395
1-(1H-indol-5-yl)-4-methylpentan-3-one
CID 22572822
3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid
CID 119221299
2-[ethyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid
CID 120519645
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468
N-(2-hydroxypropyl)-2-(1H-indol-5-yl)acetamide
CID 84577469
3-(1H-indol-6-yl)propanoic acid
CID 23178857
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(1H-indol-5-yl)propan-1-one
CID 110023702
N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-5-yl)propanamide
CID 71840809
5-(4-methylpentyl)-1H-indole
CID 143660626

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid (CID 120522675) is 3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCc1ccc2[nH]ccc2c1.
What is the InChIKey of 3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid?
The InChIKey is DWSDNHGBNNBSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(8-15(19)20)17-14(18)5-3-11-2-4-13-12(9-11)6-7-16-13/h2,4,6-7,9-10,16H,3,5,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid?
3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 120522675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).