N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C29H32FN5O4 — CID 68848126

About N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 68848126) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 68848126
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: COc1ccc(NC(=O)CCCCCNC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)c(N)c1
• InChI: InChI=1S/C29H32FN5O4/c1-16-25(15-21-20-13-18(30)8-10-23(20)35-28(21)37)33-17(2)27(16)29(38)32-12-6-4-5-7-26(36)34-24-11-9-19(39-3)14-22(24)31/h8-11,13-15,33H,4-7,12,31H2,1-3H3,(H,32,38)(H,34,36)(H,35,37)/b21-15-
• InChIKey: WSSLAXCZSJBGQU-QNGOZBTKSA-N
• XLogP: 4.78
• TPSA: 138.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 68848126) is N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is COc1ccc(NC(=O)CCCCCNC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)c(N)c1.

What is the InChIKey of N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is WSSLAXCZSJBGQU-QNGOZBTKSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-16-25(15-21-20-13-18(30)8-10-23(20)35-28(21)37)33-17(2)27(16)29(38)32-12-6-4-5-7-26(36)34-24-11-9-19(39-3)14-22(24)31/h8-11,13-15,33H,4-7,12,31H2,1-3H3,(H,32,38)(H,34,36)(H,35,37)/b21-15-.

What are the key properties of N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 68848126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).