1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea

C28H33F2N5O3 — CID 11262207

About 1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea

1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea (PubChem CID 11262207) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
• PubChem CID: 11262207
• Molecular Formula: C28H33F2N5O3
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.26
• IUPAC Name: 1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
• SMILES: COc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4)CC2N(Cc2cnc(C)[nH]2)CC3)cc1OC
• InChI: InChI=1S/C28H33F2N5O3/c1-17-31-15-21(32-17)16-35-11-10-28(18-4-7-24(37-2)25(12-18)38-3)9-8-20(14-26(28)35)34-27(36)33-19-5-6-22(29)23(30)13-19/h4-7,12-13,15,20,26H,8-11,14,16H2,1-3H3,(H,31,32)(H2,33,34,36)
• InChIKey: ONMOVIGMIFTNCX-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 91.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea?

The IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea (CID 11262207) is 1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea.

What is the SMILES notation for 1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea?

The canonical SMILES for 1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea is COc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4)CC2N(Cc2cnc(C)[nH]2)CC3)cc1OC.

What is the InChIKey of 1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea?

The InChIKey is ONMOVIGMIFTNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c1-17-31-15-21(32-17)16-35-11-10-28(18-4-7-24(37-2)25(12-18)38-3)9-8-20(14-26(28)35)34-27(36)33-19-5-6-22(29)23(30)13-19/h4-7,12-13,15,20,26H,8-11,14,16H2,1-3H3,(H,31,32)(H2,33,34,36).

What are the key properties of 1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea?

1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea has a molecular weight of 525.60 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 11262207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).