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

C26H30F5N3O5 — CID 11455758

IUPAC1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C23CCC(NC(=O)Nc4cc(F)cc(F)c4)CC2N(C)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29F2N3O3.C2HF3O2/c1-29-9-8-24(15-4-5-20(31-2)21(10-15)32-3)7-6-18(14-22(24)29)27-23(30)28-19-12-16(25)11-17(26)13-19;3-2(4,5)1(6)7/h4-5,10-13,18,22H,6-9,14H2,1-3H3,(H2,27,28,30);(H,6,7)
InChIKeyCLMUTSRQLVKITG-UHFFFAOYSA-N
MW559.53 g/mol
LogP4.93
Rot. Bonds5

About 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)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-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 11455758) has the molecular formula C26H30F5N3O5 and a molecular weight of 559.53 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-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID11455758
Molecular FormulaC26H30F5N3O5
Molecular Weight559.53 g/mol
Exact Mass559.21
IUPAC Name1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C23CCC(NC(=O)Nc4cc(F)cc(F)c4)CC2N(C)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29F2N3O3.C2HF3O2/c1-29-9-8-24(15-4-5-20(31-2)21(10-15)32-3)7-6-18(14-22(24)29)27-23(30)28-19-12-16(25)11-17(26)13-19;3-2(4,5)1(6)7/h4-5,10-13,18,22H,6-9,14H2,1-3H3,(H2,27,28,30);(H,6,7)
InChIKeyCLMUTSRQLVKITG-UHFFFAOYSA-N
XLogP4.93
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.53
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid with MolForge

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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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid (CID 11455758) is 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid is COc1ccc(C23CCC(NC(=O)Nc4cc(F)cc(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-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is CLMUTSRQLVKITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3.C2HF3O2/c1-29-9-8-24(15-4-5-20(31-2)21(10-15)32-3)7-6-18(14-22(24)29)27-23(30)28-19-12-16(25)11-17(26)13-19;3-2(4,5)1(6)7/h4-5,10-13,18,22H,6-9,14H2,1-3H3,(H2,27,28,30);(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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 559.53 g/mol, XLogP of 4.93, 5 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-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11455758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).