N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide

C₂₇H₂₄Cl₂N₄O₃ — CID 135888990

About N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide

N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide (PubChem CID 135888990) has the molecular formula C₂₇H₂₄Cl₂N₄O₃ and a molecular weight of 523.42 g/mol. Its IUPAC name is N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide
• PubChem CID: 135888990
• Molecular Formula: C₂₇H₂₄Cl₂N₄O₃
• Molecular Weight: 523.42 g/mol
• Exact Mass: 522.12
• IUPAC Name: N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide
• SMILES: O=C(/N=N/c1c(O)n(CN2CCCC2)c2cccc(Cl)c12)c1ccc(OCc2ccccc2Cl)cc1
• InChI: InChI=1S/C27H24Cl2N4O3/c28-21-7-2-1-6-19(21)16-36-20-12-10-18(11-13-20)26(34)31-30-25-24-22(29)8-5-9-23(24)33(27(25)35)17-32-14-3-4-15-32/h1-2,5-13,35H,3-4,14-17H2/b31-30+
• InChIKey: RSLYGTUYEPHNOI-NVQSTNCTSA-N
• XLogP: 7.21
• TPSA: 79.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide?

The IUPAC name of N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide (CID 135888990) is N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide.

What is the SMILES notation for N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide?

The canonical SMILES for N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide is O=C(/N=N/c1c(O)n(CN2CCCC2)c2cccc(Cl)c12)c1ccc(OCc2ccccc2Cl)cc1.

What is the InChIKey of N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide?

The InChIKey is RSLYGTUYEPHNOI-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H24Cl2N4O3/c28-21-7-2-1-6-19(21)16-36-20-12-10-18(11-13-20)26(34)31-30-25-24-22(29)8-5-9-23(24)33(27(25)35)17-32-14-3-4-15-32/h1-2,5-13,35H,3-4,14-17H2/b31-30+.

What are the key properties of N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide?

N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide has a molecular weight of 523.42 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-4-[(2-chlorophenyl)methoxy]benzamide is sourced from PubChem (CID 135888990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135888990 — identifiers, structure, computed properties (public domain)

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