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

C24H29ClFN3O3S — CID 87979796

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

1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 87979796) has the molecular formula C24H29ClFN3O3S and a molecular weight of 494.03 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-(3-chloro-4-fluorophenyl)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-(3-chloro-4-fluorophenyl)urea
• PubChem CID: 87979796
• Molecular Formula: C24H29ClFN3O3S
• Molecular Weight: 494.03 g/mol
• Exact Mass: 493.16
• IUPAC Name: 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(3-chloro-4-fluorophenyl)urea
• SMILES: COc1ccc(C23CCC(SNC(=O)Nc4ccc(F)c(Cl)c4)CC2N(C)CC3)cc1OC
• InChI: InChI=1S/C24H29ClFN3O3S/c1-29-11-10-24(15-4-7-20(31-2)21(12-15)32-3)9-8-17(14-22(24)29)33-28-23(30)27-16-5-6-19(26)18(25)13-16/h4-7,12-13,17,22H,8-11,14H2,1-3H3,(H2,27,28,30)
• InChIKey: AHPSBHLNKPMEBU-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.03
LogP ≤ 5	5.46
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-(3-chloro-4-fluorophenyl)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-(3-chloro-4-fluorophenyl)urea (CID 87979796) is 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(3-chloro-4-fluorophenyl)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-(3-chloro-4-fluorophenyl)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-(3-chloro-4-fluorophenyl)urea is COc1ccc(C23CCC(SNC(=O)Nc4ccc(F)c(Cl)c4)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-(3-chloro-4-fluorophenyl)urea?

The InChIKey is AHPSBHLNKPMEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O3S/c1-29-11-10-24(15-4-7-20(31-2)21(12-15)32-3)9-8-17(14-22(24)29)33-28-23(30)27-16-5-6-19(26)18(25)13-16/h4-7,12-13,17,22H,8-11,14H2,1-3H3,(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-(3-chloro-4-fluorophenyl)urea?

1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]sulfanyl]-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 494.03 g/mol, XLogP of 5.46, 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-(3-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 87979796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).