3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid

C16H17BrN2O4 — CID 119257948

IUPAC3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)C1CCCO1
InChIInChI=1S/C16H17BrN2O4/c17-10-3-4-12-11(7-10)9(8-18-12)6-13(16(21)22)19-15(20)14-2-1-5-23-14/h3-4,7-8,13-14,18H,1-2,5-6H2,(H,19,20)(H,21,22)
InChIKeyBZPKAARIRIKSKM-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.22
Rot. Bonds5

About 3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid

3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid (PubChem CID 119257948) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid
PubChem CID119257948
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)C1CCCO1
InChIInChI=1S/C16H17BrN2O4/c17-10-3-4-12-11(7-10)9(8-18-12)6-13(16(21)22)19-15(20)14-2-1-5-23-14/h3-4,7-8,13-14,18H,1-2,5-6H2,(H,19,20)(H,21,22)
InChIKeyBZPKAARIRIKSKM-UHFFFAOYSA-N
XLogP2.22
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 125120306
(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
CID 124705230
3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
CID 119257943
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
CID 124705255
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[(2R)-oxolane-2-carbonyl]amino]propanoic acid
CID 124705169
3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 119257910
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
CID 119257952
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
2-(oxolane-2-carbonylamino)-3-pyridin-4-ylpropanoic acid
CID 136551315

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid (CID 119257948) is 3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid is O=C(O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)C1CCCO1.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid?
The InChIKey is BZPKAARIRIKSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c17-10-3-4-12-11(7-10)9(8-18-12)6-13(16(21)22)19-15(20)14-2-1-5-23-14/h3-4,7-8,13-14,18H,1-2,5-6H2,(H,19,20)(H,21,22).
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid?
3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid has a molecular weight of 381.23 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid is sourced from PubChem (CID 119257948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).