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

C25H32ClN3O3 — CID 91276777

IUPAC3-[(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
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)N(C)c4ccc(Cl)cc4)C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C25H32ClN3O3/c1-28-14-13-25(17-5-10-21(31-3)22(15-17)32-4)12-11-19(16-23(25)28)27-24(30)29(2)20-8-6-18(26)7-9-20/h5-10,15,19,23H,11-14,16H2,1-4H3,(H,27,30)/t19-,23-,25+/m1/s1
InChIKeyLVMSGFOMPUOMBZ-NIDLKEISSA-N
MW458.00 g/mol
LogP4.70
Rot. Bonds5

About 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

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 (PubChem CID 91276777) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID91276777
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name3-[(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
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)N(C)c4ccc(Cl)cc4)C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C25H32ClN3O3/c1-28-14-13-25(17-5-10-21(31-3)22(15-17)32-4)12-11-19(16-23(25)28)27-24(30)29(2)20-8-6-18(26)7-9-20/h5-10,15,19,23H,11-14,16H2,1-4H3,(H,27,30)/t19-,23-,25+/m1/s1
InChIKeyLVMSGFOMPUOMBZ-NIDLKEISSA-N
XLogP4.70
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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
N-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-5-chloropentanamide
CID 171567453
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-methylphenyl)urea
CID 91138765
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-[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-[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-(3,5-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-(4-tert-butylphenyl)urea
CID 91437427
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-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-chloro-6-methoxy-4-pyridinyl)urea;hydrochloride
CID 87980650
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-pyridazin-4-ylurea
CID 91404866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@@]23CC[C@@H](NC(=O)N(C)c4ccc(Cl)cc4)C[C@H]2N(C)CC3)cc1OC.
What is the InChIKey of 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?
The InChIKey is LVMSGFOMPUOMBZ-NIDLKEISSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-28-14-13-25(17-5-10-21(31-3)22(15-17)32-4)12-11-19(16-23(25)28)27-24(30)29(2)20-8-6-18(26)7-9-20/h5-10,15,19,23H,11-14,16H2,1-4H3,(H,27,30)/t19-,23-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 458.00 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91276777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).