N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C27H28FN7O3 — CID 135884511

About N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 135884511) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 135884511
• Molecular Formula: C27H28FN7O3
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.22
• IUPAC Name: N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(/C=N/N=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCC(=O)Nc1ccccc1N
• InChI: InChI=1S/C27H28FN7O3/c1-15-22(14-31-35-25-18-13-17(28)10-11-20(18)34-27(25)38)32-16(2)24(15)26(37)30-12-6-5-9-23(36)33-21-8-4-3-7-19(21)29/h3-4,7-8,10-11,13-14,32H,5-6,9,12,29H2,1-2H3,(H,30,37)(H,33,36)(H,34,35,38)/b31-14+
• InChIKey: KVPBNAYRMMOVJS-XAZZYMPDSA-N
• XLogP: 3.67
• TPSA: 153.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 135884511) is N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=N/N=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCC(=O)Nc1ccccc1N.

What is the InChIKey of N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is KVPBNAYRMMOVJS-XAZZYMPDSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-15-22(14-31-35-25-18-13-17(28)10-11-20(18)34-27(25)38)32-16(2)24(15)26(37)30-12-6-5-9-23(36)33-21-8-4-3-7-19(21)29/h3-4,7-8,10-11,13-14,32H,5-6,9,12,29H2,1-2H3,(H,30,37)(H,33,36)(H,34,35,38)/b31-14+.

What are the key properties of N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 3.67, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 135884511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).