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

C26H32F3N3O5 — CID 11398329

IUPAC1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C23CCC(NC(=O)Nc4ccccc4)CC2N(C)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O3.C2HF3O2/c1-27-14-13-24(17-9-10-20(29-2)21(15-17)30-3)12-11-19(16-22(24)27)26-23(28)25-18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-10,15,19,22H,11-14,16H2,1-3H3,(H2,25,26,28);(H,6,7)
InChIKeyLHKKYVWFMBZYHK-UHFFFAOYSA-N
MW523.55 g/mol
LogP4.65
Rot. Bonds5

About 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

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 (PubChem CID 11398329) has the molecular formula C26H32F3N3O5 and a molecular weight of 523.55 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-phenylurea;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-phenylurea;2,2,2-trifluoroacetic acid
PubChem CID11398329
Molecular FormulaC26H32F3N3O5
Molecular Weight523.55 g/mol
Exact Mass523.23
IUPAC Name1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C23CCC(NC(=O)Nc4ccccc4)CC2N(C)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O3.C2HF3O2/c1-27-14-13-24(17-9-10-20(29-2)21(15-17)30-3)12-11-19(16-22(24)27)26-23(28)25-18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-10,15,19,22H,11-14,16H2,1-3H3,(H2,25,26,28);(H,6,7)
InChIKeyLHKKYVWFMBZYHK-UHFFFAOYSA-N
XLogP4.65
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 11455758
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
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-(3,5-difluorophenyl)urea
CID 11455759
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-[(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-[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
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid
CID 87979876
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-ethylphenyl)urea
CID 91467989
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

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-phenylurea;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-phenylurea;2,2,2-trifluoroacetic acid (CID 11398329) is 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.
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-phenylurea;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-phenylurea;2,2,2-trifluoroacetic acid is COc1ccc(C23CCC(NC(=O)Nc4ccccc4)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-phenylurea;2,2,2-trifluoroacetic acid?
The InChIKey is LHKKYVWFMBZYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3.C2HF3O2/c1-27-14-13-24(17-9-10-20(29-2)21(15-17)30-3)12-11-19(16-22(24)27)26-23(28)25-18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-10,15,19,22H,11-14,16H2,1-3H3,(H2,25,26,28);(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-phenylurea;2,2,2-trifluoroacetic acid?
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 has a molecular weight of 523.55 g/mol, XLogP of 4.65, 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-phenylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11398329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).