1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea

C25H32FN3O3 — CID 91128366

IUPAC1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccc(F)cc4C)C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C25H32FN3O3/c1-16-13-18(26)6-7-20(16)28-24(30)27-19-9-10-25(11-12-29(2)23(25)15-19)17-5-8-21(31-3)22(14-17)32-4/h5-8,13-14,19,23H,9-12,15H2,1-4H3,(H2,27,28,30)/t19-,23+,25-/m0/s1
InChIKeyWKSDVNSRJAPZOE-CYSDGLOUSA-N
MW441.55 g/mol
LogP4.47
Rot. Bonds5

About 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea (PubChem CID 91128366) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea
PubChem CID91128366
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccc(F)cc4C)C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C25H32FN3O3/c1-16-13-18(26)6-7-20(16)28-24(30)27-19-9-10-25(11-12-29(2)23(25)15-19)17-5-8-21(31-3)22(14-17)32-4/h5-8,13-14,19,23H,9-12,15H2,1-4H3,(H2,27,28,30)/t19-,23+,25-/m0/s1
InChIKeyWKSDVNSRJAPZOE-CYSDGLOUSA-N
XLogP4.47
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea with MolForge

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Related Compounds

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-chloro-2-methylphenyl)urea
CID 91160573
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-(2-fluoro-5-methylphenyl)urea
CID 91138765
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,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
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 90857514
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-(3,5-dibromo-4-methylphenyl)urea
CID 91054361
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea
CID 91062006
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-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea
CID 91557675

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea (CID 91128366) is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea is COc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccc(F)cc4C)C[C@H]2N(C)CC3)cc1OC.
What is the InChIKey of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea?
The InChIKey is WKSDVNSRJAPZOE-CYSDGLOUSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-16-13-18(26)6-7-20(16)28-24(30)27-19-9-10-25(11-12-29(2)23(25)15-19)17-5-8-21(31-3)22(14-17)32-4/h5-8,13-14,19,23H,9-12,15H2,1-4H3,(H2,27,28,30)/t19-,23+,25-/m0/s1.
What are the key properties of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea?
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea has a molecular weight of 441.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 91128366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).