1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea

C22H27N3O3 — CID 92881400

About 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea

1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea (PubChem CID 92881400) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea
• PubChem CID: 92881400
• Molecular Formula: C22H27N3O3
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.21
• IUPAC Name: 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea
• SMILES: COc1ccc(C)cc1NC(=O)N[C@H](C(=O)N1CCc2ccccc21)C(C)C
• InChI: InChI=1S/C22H27N3O3/c1-14(2)20(21(26)25-12-11-16-7-5-6-8-18(16)25)24-22(27)23-17-13-15(3)9-10-19(17)28-4/h5-10,13-14,20H,11-12H2,1-4H3,(H2,23,24,27)/t20-/m0/s1
• InChIKey: XYOGYLORIVDSOR-FQEVSTJZSA-N
• XLogP: 3.74
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea?

The IUPAC name of 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea (CID 92881400) is 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea.

What is the SMILES notation for 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea?

The canonical SMILES for 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea is COc1ccc(C)cc1NC(=O)N[C@H](C(=O)N1CCc2ccccc21)C(C)C.

What is the InChIKey of 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea?

The InChIKey is XYOGYLORIVDSOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14(2)20(21(26)25-12-11-16-7-5-6-8-18(16)25)24-22(27)23-17-13-15(3)9-10-19(17)28-4/h5-10,13-14,20H,11-12H2,1-4H3,(H2,23,24,27)/t20-/m0/s1.

What are the key properties of 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea?

1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea has a molecular weight of 381.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea is sourced from PubChem (CID 92881400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).