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

C23H20N4O3 — CID 664982

IUPAC(2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C23H20N4O3/c1-2-19-26-20-15-8-4-6-10-18(15)30-21(20)22(27-19)25-17(23(28)29)11-13-12-24-16-9-5-3-7-14(13)16/h3-10,12,17,24H,2,11H2,1H3,(H,28,29)(H,25,26,27)/t17-/m0/s1
InChIKeyJDZMPZXPUIBOHN-KRWDZBQOSA-N
MW400.44 g/mol
LogP4.53
Rot. Bonds6

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

(2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 664982) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID664982
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C23H20N4O3/c1-2-19-26-20-15-8-4-6-10-18(15)30-21(20)22(27-19)25-17(23(28)29)11-13-12-24-16-9-5-3-7-14(13)16/h3-10,12,17,24H,2,11H2,1H3,(H,28,29)(H,25,26,27)/t17-/m0/s1
InChIKeyJDZMPZXPUIBOHN-KRWDZBQOSA-N
XLogP4.53
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 664982) is (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid is CCc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1.
What is the InChIKey of (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JDZMPZXPUIBOHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-2-19-26-20-15-8-4-6-10-18(15)30-21(20)22(27-19)25-17(23(28)29)11-13-12-24-16-9-5-3-7-14(13)16/h3-10,12,17,24H,2,11H2,1H3,(H,28,29)(H,25,26,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 400.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 664982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).