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

C25H30BrN5O2 — CID 90696800

About 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

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 (PubChem CID 90696800) has the molecular formula C25H30BrN5O2 and a molecular weight of 512.45 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90696800
• Molecular Formula: C25H30BrN5O2
• Molecular Weight: 512.45 g/mol
• Exact Mass: 511.16
• IUPAC Name: 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
• SMILES: COc1ccc([C@@]23CC[C@H](/N=C(\NC#N)Nc4cccc(Br)c4)C[C@H]2N(C)CC3)cc1OC
• InChI: InChI=1S/C25H30BrN5O2/c1-31-12-11-25(17-7-8-21(32-2)22(13-17)33-3)10-9-20(15-23(25)31)30-24(28-16-27)29-19-6-4-5-18(26)14-19/h4-8,13-14,20,23H,9-12,15H2,1-3H3,(H2,28,29,30)/t20-,23+,25-/m0/s1
• InChIKey: KMWKZMRPHXFDHG-ZWSUVBHBSA-N
• XLogP: 4.50
• TPSA: 81.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc([C@@]23CC[C@H](/N=C(\NC#N)Nc4cccc(Br)c4)C[C@H]2N(C)CC3)cc1OC.

What is the InChIKey of 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?

The InChIKey is KMWKZMRPHXFDHG-ZWSUVBHBSA-N. The full InChI is InChI=1S/C25H30BrN5O2/c1-31-12-11-25(17-7-8-21(32-2)22(13-17)33-3)10-9-20(15-23(25)31)30-24(28-16-27)29-19-6-4-5-18(26)14-19/h4-8,13-14,20,23H,9-12,15H2,1-3H3,(H2,28,29,30)/t20-,23+,25-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 512.45 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90696800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).