3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide

C33H25BrFN5O2 — CID 164614843

IUPAC3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/O)c4)ccc2n3Cc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C33H25BrFN5O2/c34-26-11-19(12-27(35)17-26)18-40-30-9-7-22(20-3-1-5-24(13-20)32(36)38-41)15-28(30)29-16-23(8-10-31(29)40)21-4-2-6-25(14-21)33(37)39-42/h1-17,41-42H,18H2,(H2,36,38)(H2,37,39)
InChIKeyFLSDATMONZZDHI-UHFFFAOYSA-N
MW622.50 g/mol
LogP7.27
Rot. Bonds6

About 3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide

3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 164614843) has the molecular formula C33H25BrFN5O2 and a molecular weight of 622.50 g/mol. Its IUPAC name is 3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide
PubChem CID164614843
Molecular FormulaC33H25BrFN5O2
Molecular Weight622.50 g/mol
Exact Mass621.12
IUPAC Name3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/O)c4)ccc2n3Cc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C33H25BrFN5O2/c34-26-11-19(12-27(35)17-26)18-40-30-9-7-22(20-3-1-5-24(13-20)32(36)38-41)15-28(30)29-16-23(8-10-31(29)40)21-4-2-6-25(14-21)33(37)39-42/h1-17,41-42H,18H2,(H2,36,38)(H2,37,39)
InChIKeyFLSDATMONZZDHI-UHFFFAOYSA-N
XLogP7.27
TPSA122.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.50
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide (CID 164614843) is 3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/O)c4)ccc2n3Cc2cc(F)cc(Br)c2)c1.
What is the InChIKey of 3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is FLSDATMONZZDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrFN5O2/c34-26-11-19(12-27(35)17-26)18-40-30-9-7-22(20-3-1-5-24(13-20)32(36)38-41)15-28(30)29-16-23(8-10-31(29)40)21-4-2-6-25(14-21)33(37)39-42/h1-17,41-42H,18H2,(H2,36,38)(H2,37,39).
What are the key properties of 3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide?
3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 622.50 g/mol, XLogP of 7.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 164614843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).