(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid

C22H18N4O3 — CID 663984

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C22H18N4O3/c1-12-24-19-15-7-3-5-9-18(15)29-20(19)21(25-12)26-17(22(27)28)10-13-11-23-16-8-4-2-6-14(13)16/h2-9,11,17,23H,10H2,1H3,(H,27,28)(H,24,25,26)/t17-/m0/s1
InChIKeyFXQHDALZUNSVMB-KRWDZBQOSA-N
MW386.41 g/mol
LogP4.27
Rot. Bonds5

About (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid (PubChem CID 663984) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid
PubChem CID663984
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C22H18N4O3/c1-12-24-19-15-7-3-5-9-18(15)29-20(19)21(25-12)26-17(22(27)28)10-13-11-23-16-8-4-2-6-14(13)16/h2-9,11,17,23H,10H2,1H3,(H,27,28)(H,24,25,26)/t17-/m0/s1
InChIKeyFXQHDALZUNSVMB-KRWDZBQOSA-N
XLogP4.27
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid (CID 663984) is (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid is Cc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is FXQHDALZUNSVMB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-12-24-19-15-7-3-5-9-18(15)29-20(19)21(25-12)26-17(22(27)28)10-13-11-23-16-8-4-2-6-14(13)16/h2-9,11,17,23H,10H2,1H3,(H,27,28)(H,24,25,26)/t17-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 386.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 663984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).