2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one

C33H33ClN6O2S — CID 6415398

About 2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one

2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 6415398) has the molecular formula C33H33ClN6O2S and a molecular weight of 613.19 g/mol. Its IUPAC name is 2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
• PubChem CID: 6415398
• Molecular Formula: C33H33ClN6O2S
• Molecular Weight: 613.19 g/mol
• Exact Mass: 612.21
• IUPAC Name: 2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
• SMILES: Cc1ccc(C(=O)N2CCN(C(=O)C(C)Sc3nnc4c5cc(C)ccc5n(Cc5cccc(Cl)c5)c4n3)CC2C)cc1
• InChI: InChI=1S/C33H33ClN6O2S/c1-20-8-11-25(12-9-20)32(42)39-15-14-38(18-22(39)3)31(41)23(4)43-33-35-30-29(36-37-33)27-16-21(2)10-13-28(27)40(30)19-24-6-5-7-26(34)17-24/h5-13,16-17,22-23H,14-15,18-19H2,1-4H3
• InChIKey: GUCDOIPBGUYJKI-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.19
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one?

The IUPAC name of 2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one (CID 6415398) is 2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one is Cc1ccc(C(=O)N2CCN(C(=O)C(C)Sc3nnc4c5cc(C)ccc5n(Cc5cccc(Cl)c5)c4n3)CC2C)cc1.

What is the InChIKey of 2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one?

The InChIKey is GUCDOIPBGUYJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6O2S/c1-20-8-11-25(12-9-20)32(42)39-15-14-38(18-22(39)3)31(41)23(4)43-33-35-30-29(36-37-33)27-16-21(2)10-13-28(27)40(30)19-24-6-5-7-26(34)17-24/h5-13,16-17,22-23H,14-15,18-19H2,1-4H3.

What are the key properties of 2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one?

2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 613.19 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 6415398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).