1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone

C25H21N5OS2 — CID 1464120

About 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone

1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone (PubChem CID 1464120) has the molecular formula C25H21N5OS2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone
• PubChem CID: 1464120
• Molecular Formula: C25H21N5OS2
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.12
• IUPAC Name: 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone
• SMILES: Cc1ccc(-c2csc3ncn4c(SCC(=O)N5c6ccccc6C[C@H]5C)nnc4c23)cc1
• InChI: InChI=1S/C25H21N5OS2/c1-15-7-9-17(10-8-15)19-12-32-24-22(19)23-27-28-25(29(23)14-26-24)33-13-21(31)30-16(2)11-18-5-3-4-6-20(18)30/h3-10,12,14,16H,11,13H2,1-2H3/t16-/m1/s1
• InChIKey: NTBCNNVTAKGOHJ-MRXNPFEDSA-N
• XLogP: 5.38
• TPSA: 63.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone?

The IUPAC name of 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone (CID 1464120) is 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone is Cc1ccc(-c2csc3ncn4c(SCC(=O)N5c6ccccc6C[C@H]5C)nnc4c23)cc1.

What is the InChIKey of 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone?

The InChIKey is NTBCNNVTAKGOHJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H21N5OS2/c1-15-7-9-17(10-8-15)19-12-32-24-22(19)23-27-28-25(29(23)14-26-24)33-13-21(31)30-16(2)11-18-5-3-4-6-20(18)30/h3-10,12,14,16H,11,13H2,1-2H3/t16-/m1/s1.

What are the key properties of 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone?

1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone has a molecular weight of 471.61 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[12-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]ethanone is sourced from PubChem (CID 1464120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).