(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate

C21H15N4O3- — CID 6965328

IUPAC(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C([O-])[C@@H](Cc1c[nH]c2ccccc12)Nc1ncnc2c1oc1ccccc12
InChIInChI=1S/C21H16N4O3/c26-21(27)16(9-12-10-22-15-7-3-1-5-13(12)15)25-20-19-18(23-11-24-20)14-6-2-4-8-17(14)28-19/h1-8,10-11,16,22H,9H2,(H,26,27)(H,23,24,25)/p-1/t16-/m1/s1
InChIKeyBJJRLNGOOBKOPX-MRXNPFEDSA-M
MW371.38 g/mol
LogP2.63
Rot. Bonds5

About (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate

(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 6965328) has the molecular formula C21H15N4O3- and a molecular weight of 371.38 g/mol. Its IUPAC name is (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID6965328
Molecular FormulaC21H15N4O3-
Molecular Weight371.38 g/mol
Exact Mass371.11
IUPAC Name(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C([O-])[C@@H](Cc1c[nH]c2ccccc12)Nc1ncnc2c1oc1ccccc12
InChIInChI=1S/C21H16N4O3/c26-21(27)16(9-12-10-22-15-7-3-1-5-13(12)15)25-20-19-18(23-11-24-20)14-6-2-4-8-17(14)28-19/h1-8,10-11,16,22H,9H2,(H,26,27)(H,23,24,25)/p-1/t16-/m1/s1
InChIKeyBJJRLNGOOBKOPX-MRXNPFEDSA-M
XLogP2.63
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
(2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate
CID 7091588
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
(2S)-3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoate
CID 6923792
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
(2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid
CID 175924820
(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid
CID 153333033

Frequently Asked Questions

What is the IUPAC name of (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate (CID 6965328) is (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate is O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)Nc1ncnc2c1oc1ccccc12.
What is the InChIKey of (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is BJJRLNGOOBKOPX-MRXNPFEDSA-M. The full InChI is InChI=1S/C21H16N4O3/c26-21(27)16(9-12-10-22-15-7-3-1-5-13(12)15)25-20-19-18(23-11-24-20)14-6-2-4-8-17(14)28-19/h1-8,10-11,16,22H,9H2,(H,26,27)(H,23,24,25)/p-1/t16-/m1/s1.
What are the key properties of (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate?
(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 371.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 6965328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).