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

C25H32BrN3O3 — CID 91523596

IUPAC1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-bromophenyl)-1-methylurea
SMILESCOc1ccc([C@@]23CC[C@H](N(C)C(=O)Nc4cccc(Br)c4)C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C25H32BrN3O3/c1-28-13-12-25(17-8-9-21(31-3)22(14-17)32-4)11-10-20(16-23(25)28)29(2)24(30)27-19-7-5-6-18(26)15-19/h5-9,14-15,20,23H,10-13,16H2,1-4H3,(H,27,30)/t20-,23+,25-/m0/s1
InChIKeyHFKIZBUQBTWDGH-ZWSUVBHBSA-N
MW502.45 g/mol
LogP5.12
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-(3-bromophenyl)-1-methylurea

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-bromophenyl)-1-methylurea (PubChem CID 91523596) has the molecular formula C25H32BrN3O3 and a molecular weight of 502.45 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-(3-bromophenyl)-1-methylurea.

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-(3-bromophenyl)-1-methylurea
PubChem CID91523596
Molecular FormulaC25H32BrN3O3
Molecular Weight502.45 g/mol
Exact Mass501.16
IUPAC Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-bromophenyl)-1-methylurea
SMILESCOc1ccc([C@@]23CC[C@H](N(C)C(=O)Nc4cccc(Br)c4)C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C25H32BrN3O3/c1-28-13-12-25(17-8-9-21(31-3)22(14-17)32-4)11-10-20(16-23(25)28)29(2)24(30)27-19-7-5-6-18(26)15-19/h5-9,14-15,20,23H,10-13,16H2,1-4H3,(H,27,30)/t20-,23+,25-/m0/s1
InChIKeyHFKIZBUQBTWDGH-ZWSUVBHBSA-N
XLogP5.12
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
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-(3-bromophenyl)-1-methylurea 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-(3-bromophenyl)urea
CID 91348381
2-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-(3-bromophenyl)-3-cyanoguanidine
CID 90696800
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
[[(3aR,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate
CID 87979352
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
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
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-[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
CID 11455759
3-[(3aS,6R,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-1-(4-chlorophenyl)-1-methylurea
CID 91276777
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

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-(3-bromophenyl)-1-methylurea?
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-(3-bromophenyl)-1-methylurea (CID 91523596) is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-bromophenyl)-1-methylurea.
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-(3-bromophenyl)-1-methylurea?
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-(3-bromophenyl)-1-methylurea is COc1ccc([C@@]23CC[C@H](N(C)C(=O)Nc4cccc(Br)c4)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-(3-bromophenyl)-1-methylurea?
The InChIKey is HFKIZBUQBTWDGH-ZWSUVBHBSA-N. The full InChI is InChI=1S/C25H32BrN3O3/c1-28-13-12-25(17-8-9-21(31-3)22(14-17)32-4)11-10-20(16-23(25)28)29(2)24(30)27-19-7-5-6-18(26)15-19/h5-9,14-15,20,23H,10-13,16H2,1-4H3,(H,27,30)/t20-,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-(3-bromophenyl)-1-methylurea?
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-bromophenyl)-1-methylurea has a molecular weight of 502.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 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-(3-bromophenyl)-1-methylurea is sourced from PubChem (CID 91523596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).