N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide

C41H47Cl2N5O3 — CID 145364454

About N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide

N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide (PubChem CID 145364454) has the molecular formula C41H47Cl2N5O3 and a molecular weight of 728.76 g/mol. Its IUPAC name is N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide
• PubChem CID: 145364454
• Molecular Formula: C41H47Cl2N5O3
• Molecular Weight: 728.76 g/mol
• Exact Mass: 727.31
• IUPAC Name: N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide
• SMILES: C=N/C(C)=C(C(\C)=N/CC)/c1c(Cl)ccc(/C(=C/c2cn(C)c3ccc(C=O)cc23)CCCOc2cc(C)c(Cl)c(C)c2)c1N[C@H](C)CNC=O
• InChI: InChI=1S/C41H47Cl2N5O3/c1-9-46-29(6)38(28(5)44-7)39-36(42)14-13-34(41(39)47-27(4)21-45-24-50)31(11-10-16-51-33-17-25(2)40(43)26(3)18-33)20-32-22-48(8)37-15-12-30(23-49)19-35(32)37/h12-15,17-20,22-24,27,47H,7,9-11,16,21H2,1-6,8H3,(H,45,50)/b31-20+,38-28+,46-29-/t27-/m1/s1
• InChIKey: YXEITYRQNMFTTC-NOCICSFBSA-N
• XLogP: 9.77
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.76
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide?

The IUPAC name of N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide (CID 145364454) is N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide.

What is the SMILES notation for N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide?

The canonical SMILES for N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide is C=N/C(C)=C(C(\C)=N/CC)/c1c(Cl)ccc(/C(=C/c2cn(C)c3ccc(C=O)cc23)CCCOc2cc(C)c(Cl)c(C)c2)c1N[C@H](C)CNC=O.

What is the InChIKey of N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide?

The InChIKey is YXEITYRQNMFTTC-NOCICSFBSA-N. The full InChI is InChI=1S/C41H47Cl2N5O3/c1-9-46-29(6)38(28(5)44-7)39-36(42)14-13-34(41(39)47-27(4)21-45-24-50)31(11-10-16-51-33-17-25(2)40(43)26(3)18-33)20-32-22-48(8)37-15-12-30(23-49)19-35(32)37/h12-15,17-20,22-24,27,47H,7,9-11,16,21H2,1-6,8H3,(H,45,50)/b31-20+,38-28+,46-29-/t27-/m1/s1.

What are the key properties of N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide?

N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide has a molecular weight of 728.76 g/mol, XLogP of 9.77, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide is sourced from PubChem (CID 145364454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).