1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide

C23H21FN4O — CID 135676374

IUPAC1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H21FN4O/c1-14-12-20(16(3)28(14)18-10-8-17(24)9-11-18)23(29)27-25-13-21-15(2)26-22-7-5-4-6-19(21)22/h4-13,26H,1-3H3,(H,27,29)/b25-13+
InChIKeyYNBGAGJRPGDPER-DHRITJCHSA-N
MW388.45 g/mol
LogP4.79
Rot. Bonds4

About 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide

1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide (PubChem CID 135676374) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide
PubChem CID135676374
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H21FN4O/c1-14-12-20(16(3)28(14)18-10-8-17(24)9-11-18)23(29)27-25-13-21-15(2)26-22-7-5-4-6-19(21)22/h4-13,26H,1-3H3,(H,27,29)/b25-13+
InChIKeyYNBGAGJRPGDPER-DHRITJCHSA-N
XLogP4.79
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]naphthalene-2-carboxamide
CID 135490389
3,5-dihydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135403084
2,4-dihydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135421610
N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 2328373
1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide
CID 2355859
N-[(E)-benzylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 42991403
3-hydroxy-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 136852030
1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
CID 135519903
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide
CID 136899350
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 135421558
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-indole-7-carboxamide
CID 136732453

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide (CID 135676374) is 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide is Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide?
The InChIKey is YNBGAGJRPGDPER-DHRITJCHSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-14-12-20(16(3)28(14)18-10-8-17(24)9-11-18)23(29)27-25-13-21-15(2)26-22-7-5-4-6-19(21)22/h4-13,26H,1-3H3,(H,27,29)/b25-13+.
What are the key properties of 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide?
1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide is sourced from PubChem (CID 135676374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).