(3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid

C28H25N3O4 — CID 68743827

About (3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid

(3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid (PubChem CID 68743827) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid
• PubChem CID: 68743827
• Molecular Formula: C28H25N3O4
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.18
• IUPAC Name: (3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid
• SMILES: Cc1cccc2[nH]cc(C(C)n3c(=O)n([C@H](CC(=O)O)c4ccccc4)c(=O)c4ccccc43)c12
• InChI: InChI=1S/C28H25N3O4/c1-17-9-8-13-22-26(17)21(16-29-22)18(2)30-23-14-7-6-12-20(23)27(34)31(28(30)35)24(15-25(32)33)19-10-4-3-5-11-19/h3-14,16,18,24,29H,15H2,1-2H3,(H,32,33)/t18?,24-/m1/s1
• InChIKey: CGCFOIVXNBDYTQ-VCUSLETLSA-N
• XLogP: 4.63
• TPSA: 97.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid?

The IUPAC name of (3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid (CID 68743827) is (3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid.

What is the SMILES notation for (3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid?

The canonical SMILES for (3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid is Cc1cccc2[nH]cc(C(C)n3c(=O)n([C@H](CC(=O)O)c4ccccc4)c(=O)c4ccccc43)c12.

What is the InChIKey of (3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid?

The InChIKey is CGCFOIVXNBDYTQ-VCUSLETLSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-17-9-8-13-22-26(17)21(16-29-22)18(2)30-23-14-7-6-12-20(23)27(34)31(28(30)35)24(15-25(32)33)19-10-4-3-5-11-19/h3-14,16,18,24,29H,15H2,1-2H3,(H,32,33)/t18?,24-/m1/s1.

What are the key properties of (3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid?

(3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid has a molecular weight of 467.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 68743827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).