methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate

C23H18FN3O2 — CID 135889788

IUPACmethyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(/C(=N/Nc2ccccc2)c2ccc(F)cc2)[nH]c2ccccc12
InChIInChI=1S/C23H18FN3O2/c1-29-23(28)20-18-9-5-6-10-19(18)25-22(20)21(15-11-13-16(24)14-12-15)27-26-17-7-3-2-4-8-17/h2-14,25-26H,1H3/b27-21+
InChIKeyHBQXQCSENHSHSG-SZXQPVLSSA-N
MW387.41 g/mol
LogP4.96
Rot. Bonds5

About methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate

methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate (PubChem CID 135889788) has the molecular formula C23H18FN3O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate
PubChem CID135889788
Molecular FormulaC23H18FN3O2
Molecular Weight387.41 g/mol
Exact Mass387.14
IUPAC Namemethyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(/C(=N/Nc2ccccc2)c2ccc(F)cc2)[nH]c2ccccc12
InChIInChI=1S/C23H18FN3O2/c1-29-23(28)20-18-9-5-6-10-19(18)25-22(20)21(15-11-13-16(24)14-12-15)27-26-17-7-3-2-4-8-17/h2-14,25-26H,1H3/b27-21+
InChIKeyHBQXQCSENHSHSG-SZXQPVLSSA-N
XLogP4.96
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]phenol
CID 135903575
methyl 2-methylsulfanyl-1H-indole-3-carboxylate
CID 11481434
N-[[(1-bromo-4-methoxynaphthalen-2-yl)-(4-fluorophenyl)methylidene]amino]aniline
CID 162734808
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
methyl 2-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135423021
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117
3-(4-fluoroanilino)-2-oxo-1H-quinoline-4-carboxylic acid
CID 139572181
methyl 3,5-difluoro-1H-indole-2-carboxylate
CID 139034030
methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate
CID 135463087
CID 170307924
CID 170307924

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate (CID 135889788) is methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate is COC(=O)c1c(/C(=N/Nc2ccccc2)c2ccc(F)cc2)[nH]c2ccccc12.
What is the InChIKey of methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate?
The InChIKey is HBQXQCSENHSHSG-SZXQPVLSSA-N. The full InChI is InChI=1S/C23H18FN3O2/c1-29-23(28)20-18-9-5-6-10-19(18)25-22(20)21(15-11-13-16(24)14-12-15)27-26-17-7-3-2-4-8-17/h2-14,25-26H,1H3/b27-21+.
What are the key properties of methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate?
methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate has a molecular weight of 387.41 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-N-anilino-C-(4-fluorophenyl)carbonimidoyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 135889788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).