(2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid

C27H29N3O4 — CID 25191733

About (2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid

(2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid (PubChem CID 25191733) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
• PubChem CID: 25191733
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: (2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
• SMILES: Cc1cccc2c1c(Cn1c(=O)n([C@@H](C(=O)O)C3CCCCC3)c(=O)c3ccccc31)cn2C
• InChI: InChI=1S/C27H29N3O4/c1-17-9-8-14-22-23(17)19(15-28(22)2)16-29-21-13-7-6-12-20(21)25(31)30(27(29)34)24(26(32)33)18-10-4-3-5-11-18/h6-9,12-15,18,24H,3-5,10-11,16H2,1-2H3,(H,32,33)/t24-/m1/s1
• InChIKey: GZNIFTWRXMFPAQ-XMMPIXPASA-N
• XLogP: 4.22
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid?

The IUPAC name of (2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid (CID 25191733) is (2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid.

What is the SMILES notation for (2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid?

The canonical SMILES for (2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid is Cc1cccc2c1c(Cn1c(=O)n([C@@H](C(=O)O)C3CCCCC3)c(=O)c3ccccc31)cn2C.

What is the InChIKey of (2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid?

The InChIKey is GZNIFTWRXMFPAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29N3O4/c1-17-9-8-14-22-23(17)19(15-28(22)2)16-29-21-13-7-6-12-20(21)25(31)30(27(29)34)24(26(32)33)18-10-4-3-5-11-18/h6-9,12-15,18,24H,3-5,10-11,16H2,1-2H3,(H,32,33)/t24-/m1/s1.

What are the key properties of (2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid?

(2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid has a molecular weight of 459.55 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid is sourced from PubChem (CID 25191733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).