methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate

C39H39Cl2N7O3 — CID 145364221

About methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate

methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate (PubChem CID 145364221) has the molecular formula C39H39Cl2N7O3 and a molecular weight of 724.69 g/mol. Its IUPAC name is methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate.

Molecular Properties

• Compound Name: methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate
• PubChem CID: 145364221
• Molecular Formula: C39H39Cl2N7O3
• Molecular Weight: 724.69 g/mol
• Exact Mass: 723.25
• IUPAC Name: methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate
• SMILES: [H]/N=C(\O/C=N/[H])c1cc2cccc(N3C(=O)c4c(CCCOc5cc(C)c(Cl)c(C)c5)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c5n4[C@@H]3C)c2n1C
• InChI: InChI=1S/C39H39Cl2N7O3/c1-20-16-26(17-21(2)34(20)41)50-15-9-11-27-28-13-14-29(40)33(32-22(3)44-46(7)23(32)4)36(28)48-24(5)47(39(49)37(27)48)30-12-8-10-25-18-31(38(43)51-19-42)45(6)35(25)30/h8,10,12-14,16-19,24,42-43H,9,11,15H2,1-7H3/b42-19+,43-38-/t24-/m1/s1
• InChIKey: NOYGHHWPQUIBCE-LLYMAITKSA-N
• XLogP: 9.21
• TPSA: 114.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.69
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate?

The IUPAC name of methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate (CID 145364221) is methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate.

What is the SMILES notation for methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate?

The canonical SMILES for methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate is [H]/N=C(\O/C=N/[H])c1cc2cccc(N3C(=O)c4c(CCCOc5cc(C)c(Cl)c(C)c5)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c5n4[C@@H]3C)c2n1C.

What is the InChIKey of methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate?

The InChIKey is NOYGHHWPQUIBCE-LLYMAITKSA-N. The full InChI is InChI=1S/C39H39Cl2N7O3/c1-20-16-26(17-21(2)34(20)41)50-15-9-11-27-28-13-14-29(40)33(32-22(3)44-46(7)23(32)4)36(28)48-24(5)47(39(49)37(27)48)30-12-8-10-25-18-31(38(43)51-19-42)45(6)35(25)30/h8,10,12-14,16-19,24,42-43H,9,11,15H2,1-7H3/b42-19+,43-38-/t24-/m1/s1.

What are the key properties of methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate?

methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate has a molecular weight of 724.69 g/mol, XLogP of 9.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanimidoyl 7-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-1-methylindole-2-carboximidate is sourced from PubChem (CID 145364221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).