2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol

C27H22Cl4N4O — CID 138653538

About 2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol

2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol (PubChem CID 138653538) has the molecular formula C27H22Cl4N4O and a molecular weight of 560.31 g/mol. Its IUPAC name is 2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol.

Molecular Properties

• Compound Name: 2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol
• PubChem CID: 138653538
• Molecular Formula: C27H22Cl4N4O
• Molecular Weight: 560.31 g/mol
• Exact Mass: 558.05
• IUPAC Name: 2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol
• SMILES: C=C(Nc1ccc(Cl)c(C(=C)n2nc(N)c3ccc(C)cc32)c1)C1C(c2cc(Cl)cc(Cl)c2)C1(O)Cl
• InChI: InChI=1S/C27H22Cl4N4O/c1-13-4-6-20-23(8-13)35(34-26(20)32)15(3)21-12-19(5-7-22(21)30)33-14(2)24-25(27(24,31)36)16-9-17(28)11-18(29)10-16/h4-12,24-25,33,36H,2-3H2,1H3,(H2,32,34)
• InChIKey: NBNNDTFCEPQKTC-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 76.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.31
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol?

The IUPAC name of 2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol (CID 138653538) is 2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol.

What is the SMILES notation for 2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol?

The canonical SMILES for 2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol is C=C(Nc1ccc(Cl)c(C(=C)n2nc(N)c3ccc(C)cc32)c1)C1C(c2cc(Cl)cc(Cl)c2)C1(O)Cl.

What is the InChIKey of 2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol?

The InChIKey is NBNNDTFCEPQKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl4N4O/c1-13-4-6-20-23(8-13)35(34-26(20)32)15(3)21-12-19(5-7-22(21)30)33-14(2)24-25(27(24,31)36)16-9-17(28)11-18(29)10-16/h4-12,24-25,33,36H,2-3H2,1H3,(H2,32,34).

What are the key properties of 2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol?

2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol has a molecular weight of 560.31 g/mol, XLogP of 7.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[1-(3-amino-6-methylindazol-1-yl)ethenyl]-4-chloroanilino]ethenyl]-1-chloro-3-(3,5-dichlorophenyl)cyclopropan-1-ol is sourced from PubChem (CID 138653538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).