9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide

C21H20FN3O2 — CID 173090714

IUPAC9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide
SMILESNC(=O)C1CCCc2c1n(Cc1cccc(F)c1)c1ccc(C=NO)cc21
InChIInChI=1S/C21H20FN3O2/c22-15-4-1-3-14(9-15)12-25-19-8-7-13(11-24-27)10-18(19)16-5-2-6-17(20(16)25)21(23)26/h1,3-4,7-11,17,27H,2,5-6,12H2,(H2,23,26)
InChIKeyIZPQDEDCYORQQU-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.54
Rot. Bonds4

About 9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide

9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide (PubChem CID 173090714) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide.

Molecular Properties

Compound Name9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide
PubChem CID173090714
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide
SMILESNC(=O)C1CCCc2c1n(Cc1cccc(F)c1)c1ccc(C=NO)cc21
InChIInChI=1S/C21H20FN3O2/c22-15-4-1-3-14(9-15)12-25-19-8-7-13(11-24-27)10-18(19)16-5-2-6-17(20(16)25)21(23)26/h1,3-4,7-11,17,27H,2,5-6,12H2,(H2,23,26)
InChIKeyIZPQDEDCYORQQU-UHFFFAOYSA-N
XLogP3.54
TPSA80.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[6-amino-9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]methylidene]hydroxylamine
CID 161277789
9-[(3-fluorophenyl)methyl]-6-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide
CID 173090711
N-[9-[(3-fluorophenyl)methyl]-6-[(E)-methoxyiminomethyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
CID 57479604
1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one
CID 165018573
N-[(3R)-9-[(3-fluorophenyl)methyl]-6-(nitrosomethyl)-1,2,3,4-tetrahydrocarbazol-3-yl]cyclopropanecarboxamide
CID 91526066
N-[6-bromo-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]cyclopropanecarboxamide
CID 59161198
9-[(4-fluorophenyl)methyl]-8-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 84612231
methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate
CID 23043096
2-[[1-carbamoyl-4-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetic acid
CID 10271234
[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]urea
CID 126247362
1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxamide
CID 24953069
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823

Frequently Asked Questions

What is the IUPAC name of 9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide?
The IUPAC name of 9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide (CID 173090714) is 9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide.
What is the SMILES notation for 9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide?
The canonical SMILES for 9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide is NC(=O)C1CCCc2c1n(Cc1cccc(F)c1)c1ccc(C=NO)cc21.
What is the InChIKey of 9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide?
The InChIKey is IZPQDEDCYORQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c22-15-4-1-3-14(9-15)12-25-19-8-7-13(11-24-27)10-18(19)16-5-2-6-17(20(16)25)21(23)26/h1,3-4,7-11,17,27H,2,5-6,12H2,(H2,23,26).
What are the key properties of 9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide?
9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-fluorophenyl)methyl]-6-(hydroxyiminomethyl)-1,2,3,4-tetrahydrocarbazole-1-carboxamide is sourced from PubChem (CID 173090714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).