1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

C27H30F6N4O7 — CID 87981123

About 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 87981123) has the molecular formula C27H30F6N4O7 and a molecular weight of 636.55 g/mol. Its IUPAC name is 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 87981123
• Molecular Formula: C27H30F6N4O7
• Molecular Weight: 636.55 g/mol
• Exact Mass: 636.20
• IUPAC Name: 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C23CCC(NC(=O)Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC2N(C)CC3)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29F3N4O5.C2HF3O2/c1-31-11-10-24(15-4-7-20(36-2)21(12-15)37-3)9-8-17(14-22(24)31)30-23(33)29-16-5-6-19(32(34)35)18(13-16)25(26,27)28;3-2(4,5)1(6)7/h4-7,12-13,17,22H,8-11,14H2,1-3H3,(H2,29,30,33);(H,6,7)
• InChIKey: VKTFNXGYEHSXFN-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 143.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 87981123) is 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is COc1ccc(C23CCC(NC(=O)Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC2N(C)CC3)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is VKTFNXGYEHSXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O5.C2HF3O2/c1-31-11-10-24(15-4-7-20(36-2)21(12-15)37-3)9-8-17(14-22(24)31)30-23(33)29-16-5-6-19(32(34)35)18(13-16)25(26,27)28;3-2(4,5)1(6)7/h4-7,12-13,17,22H,8-11,14H2,1-3H3,(H2,29,30,33);(H,6,7).

What are the key properties of 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?

1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 636.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87981123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).