methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate

C36H42N4O4S — CID 143770652

About methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate

methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate (PubChem CID 143770652) has the molecular formula C36H42N4O4S and a molecular weight of 626.82 g/mol. Its IUPAC name is methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate
• PubChem CID: 143770652
• Molecular Formula: C36H42N4O4S
• Molecular Weight: 626.82 g/mol
• Exact Mass: 626.29
• IUPAC Name: methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate
• SMILES: CCn1nc(C)c(C(=O)OC)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NSC(C)C)cc3n2C1
• InChI: InChI=1S/C36H42N4O4S/c1-7-40-33(31(22(4)37-40)36(42)44-6)26-17-25-18-27(43-5)14-16-28(25)34-32(23-11-9-8-10-12-23)29-15-13-24(19-30(29)39(34)20-26)35(41)38-45-21(2)3/h13-19,21,23H,7-12,20H2,1-6H3,(H,38,41)
• InChIKey: VADJFJMOPPLKKD-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.82
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate?

The IUPAC name of methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate (CID 143770652) is methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate is CCn1nc(C)c(C(=O)OC)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NSC(C)C)cc3n2C1.

What is the InChIKey of methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate?

The InChIKey is VADJFJMOPPLKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4S/c1-7-40-33(31(22(4)37-40)36(42)44-6)26-17-25-18-27(43-5)14-16-28(25)34-32(23-11-9-8-10-12-23)29-15-13-24(19-30(29)39(34)20-26)35(41)38-45-21(2)3/h13-19,21,23H,7-12,20H2,1-6H3,(H,38,41).

What are the key properties of methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate?

methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate has a molecular weight of 626.82 g/mol, XLogP of 8.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 143770652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).