3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide

C27H22BrN3O — CID 155547418

IUPAC3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(Br)ccc2n3Cc2cccc(OC)c2)c1
InChIInChI=1S/C27H22BrN3O/c1-32-22-7-2-4-17(12-22)16-31-25-10-8-19(18-5-3-6-20(13-18)27(29)30)14-23(25)24-15-21(28)9-11-26(24)31/h2-15H,16H2,1H3,(H3,29,30)
InChIKeyDPEZMLYIPPOJHM-UHFFFAOYSA-N
MW484.40 g/mol
LogP6.56
Rot. Bonds5

About 3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide

3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide (PubChem CID 155547418) has the molecular formula C27H22BrN3O and a molecular weight of 484.40 g/mol. Its IUPAC name is 3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide
PubChem CID155547418
Molecular FormulaC27H22BrN3O
Molecular Weight484.40 g/mol
Exact Mass483.09
IUPAC Name3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(Br)ccc2n3Cc2cccc(OC)c2)c1
InChIInChI=1S/C27H22BrN3O/c1-32-22-7-2-4-17(12-22)16-31-25-10-8-19(18-5-3-6-20(13-18)27(29)30)14-23(25)24-15-21(28)9-11-26(24)31/h2-15H,16H2,1H3,(H3,29,30)
InChIKeyDPEZMLYIPPOJHM-UHFFFAOYSA-N
XLogP6.56
TPSA64.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.40
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide?
The IUPAC name of 3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide (CID 155547418) is 3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide?
The canonical SMILES for 3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(Br)ccc2n3Cc2cccc(OC)c2)c1.
What is the InChIKey of 3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide?
The InChIKey is DPEZMLYIPPOJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O/c1-32-22-7-2-4-17(12-22)16-31-25-10-8-19(18-5-3-6-20(13-18)27(29)30)14-23(25)24-15-21(28)9-11-26(24)31/h2-15H,16H2,1H3,(H3,29,30).
What are the key properties of 3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide?
3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide has a molecular weight of 484.40 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide is sourced from PubChem (CID 155547418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).