1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea

C24H29Cl2N3O3S — CID 87979411

About 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea

1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea (PubChem CID 87979411) has the molecular formula C24H29Cl2N3O3S and a molecular weight of 510.49 g/mol. Its IUPAC name is 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea
• PubChem CID: 87979411
• Molecular Formula: C24H29Cl2N3O3S
• Molecular Weight: 510.49 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea
• SMILES: COc1ccc(C23CCC(SNC(=O)Nc4cccc(Cl)c4Cl)CC2N(C)CC3)cc1OC
• InChI: InChI=1S/C24H29Cl2N3O3S/c1-29-12-11-24(15-7-8-19(31-2)20(13-15)32-3)10-9-16(14-21(24)29)33-28-23(30)27-18-6-4-5-17(25)22(18)26/h4-8,13,16,21H,9-12,14H2,1-3H3,(H2,27,28,30)
• InChIKey: IXFMPSYKSGOCSE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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]sulfanyl]-3-(2,3-dichlorophenyl)urea?

The IUPAC name of 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea (CID 87979411) is 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea.

What is the SMILES notation for 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea?

The canonical SMILES for 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea is COc1ccc(C23CCC(SNC(=O)Nc4cccc(Cl)c4Cl)CC2N(C)CC3)cc1OC.

What is the InChIKey of 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea?

The InChIKey is IXFMPSYKSGOCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O3S/c1-29-12-11-24(15-7-8-19(31-2)20(13-15)32-3)10-9-16(14-21(24)29)33-28-23(30)27-18-6-4-5-17(25)22(18)26/h4-8,13,16,21H,9-12,14H2,1-3H3,(H2,27,28,30).

What are the key properties of 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea?

1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 510.49 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 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]sulfanyl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 87979411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).