2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate

C17H17N2O2- — CID 4518578

IUPAC2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate
SMILESCc1ccc(C)n1C(Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C17H18N2O2/c1-11-7-8-12(2)19(11)16(17(20)21)9-13-10-18-15-6-4-3-5-14(13)15/h3-8,10,16,18H,9H2,1-2H3,(H,20,21)/p-1
InChIKeyFFVXPJBRPKYVDG-UHFFFAOYSA-M
MW281.33 g/mol
LogP2.12
Rot. Bonds4

About 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate

2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate (PubChem CID 4518578) has the molecular formula C17H17N2O2- and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate
PubChem CID4518578
Molecular FormulaC17H17N2O2-
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate
SMILESCc1ccc(C)n1C(Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C17H18N2O2/c1-11-7-8-12(2)19(11)16(17(20)21)9-13-10-18-15-6-4-3-5-14(13)15/h3-8,10,16,18H,9H2,1-2H3,(H,20,21)/p-1
InChIKeyFFVXPJBRPKYVDG-UHFFFAOYSA-M
XLogP2.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
CID 7120553
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
1-(1H-indol-3-yl)butan-2-ylazanium acetate
CID 26411
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate (CID 4518578) is 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate is Cc1ccc(C)n1C(Cc1c[nH]c2ccccc12)C(=O)[O-].
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate?
The InChIKey is FFVXPJBRPKYVDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N2O2/c1-11-7-8-12(2)19(11)16(17(20)21)9-13-10-18-15-6-4-3-5-14(13)15/h3-8,10,16,18H,9H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate?
2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate has a molecular weight of 281.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4518578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).