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

C27H31F3N4O5 — CID 11455602

IUPAC1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-cyanophenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C23CCC(NC(=O)Nc4cccc(C#N)c4)CC2N(C)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O3.C2HF3O2/c1-29-12-11-25(18-7-8-21(31-2)22(14-18)32-3)10-9-20(15-23(25)29)28-24(30)27-19-6-4-5-17(13-19)16-26;3-2(4,5)1(6)7/h4-8,13-14,20,23H,9-12,15H2,1-3H3,(H2,27,28,30);(H,6,7)
InChIKeyVWTCSJGPCYSAJL-UHFFFAOYSA-N
MW548.56 g/mol
LogP4.52
Rot. Bonds5

About 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-cyanophenyl)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-cyanophenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 11455602) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 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-cyanophenyl)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-cyanophenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID11455602
Molecular FormulaC27H31F3N4O5
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Name1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-cyanophenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C23CCC(NC(=O)Nc4cccc(C#N)c4)CC2N(C)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O3.C2HF3O2/c1-29-12-11-25(18-7-8-21(31-2)22(14-18)32-3)10-9-20(15-23(25)29)28-24(30)27-19-6-4-5-17(13-19)16-26;3-2(4,5)1(6)7/h4-8,13-14,20,23H,9-12,15H2,1-3H3,(H2,27,28,30);(H,6,7)
InChIKeyVWTCSJGPCYSAJL-UHFFFAOYSA-N
XLogP4.52
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 11398329
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
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-bromophenyl)urea
CID 91348381
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 90768332
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
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea
CID 11455759
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 90955942
N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 11181181
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-tert-butylphenyl)urea
CID 91437427
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 11273517
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-dimethylphenyl)urea
CID 90956671
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 87980620

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-cyanophenyl)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-cyanophenyl)urea;2,2,2-trifluoroacetic acid (CID 11455602) is 1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-cyanophenyl)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-cyanophenyl)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-cyanophenyl)urea;2,2,2-trifluoroacetic acid is COc1ccc(C23CCC(NC(=O)Nc4cccc(C#N)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-cyanophenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is VWTCSJGPCYSAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.C2HF3O2/c1-29-12-11-25(18-7-8-21(31-2)22(14-18)32-3)10-9-20(15-23(25)29)28-24(30)27-19-6-4-5-17(13-19)16-26;3-2(4,5)1(6)7/h4-8,13-14,20,23H,9-12,15H2,1-3H3,(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-cyanophenyl)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-cyanophenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 548.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-cyanophenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11455602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).