3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane

C41H51Cl2N9O2 — CID 145364007

About 3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane

3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane (PubChem CID 145364007) has the molecular formula C41H51Cl2N9O2 and a molecular weight of 772.83 g/mol. Its IUPAC name is 3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane.

Molecular Properties

• Compound Name: 3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane
• PubChem CID: 145364007
• Molecular Formula: C41H51Cl2N9O2
• Molecular Weight: 772.83 g/mol
• Exact Mass: 771.35
• IUPAC Name: 3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane
• SMILES: CC.Cc1cc(OCCCc2c(C=O)n(CCN(C)c3cn(C)c4ccc(/C(N)=N/NN)cc34)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C39H45Cl2N9O2.C2H6/c1-22-17-27(18-23(2)37(22)41)52-16-8-9-28-29-11-12-31(40)36(35-24(3)45-49(7)25(35)4)38(29)50(34(28)21-51)15-14-47(5)33-20-48(6)32-13-10-26(19-30(32)33)39(42)44-46-43;1-2/h10-13,17-21,46H,8-9,14-16,43H2,1-7H3,(H2,42,44);1-2H3
• InChIKey: RSFZUZCGUZXZST-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 133.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.83
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane?

The IUPAC name of 3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane (CID 145364007) is 3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane.

What is the SMILES notation for 3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane?

The canonical SMILES for 3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane is CC.Cc1cc(OCCCc2c(C=O)n(CCN(C)c3cn(C)c4ccc(/C(N)=N/NN)cc34)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.

What is the InChIKey of 3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane?

The InChIKey is RSFZUZCGUZXZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45Cl2N9O2.C2H6/c1-22-17-27(18-23(2)37(22)41)52-16-8-9-28-29-11-12-31(40)36(35-24(3)45-49(7)25(35)4)38(29)50(34(28)21-51)15-14-47(5)33-20-48(6)32-13-10-26(19-30(32)33)39(42)44-46-43;1-2/h10-13,17-21,46H,8-9,14-16,43H2,1-7H3,(H2,42,44);1-2H3.

What are the key properties of 3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane?

3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane has a molecular weight of 772.83 g/mol, XLogP of 8.14, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane is sourced from PubChem (CID 145364007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).