1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone

C21H18N2O — CID 91566431

IUPAC1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone
SMILESCC(=O)c1cc(-c2cccc(C)c2)cc2c1[nH]c1cc(N)ccc12
InChIInChI=1S/C21H18N2O/c1-12-4-3-5-14(8-12)15-9-18(13(2)24)21-19(10-15)17-7-6-16(22)11-20(17)23-21/h3-11,23H,22H2,1-2H3
InChIKeyNCQRCGGSHIGICE-UHFFFAOYSA-N
MW314.39 g/mol
LogP5.08
Rot. Bonds2

About 1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone

1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone (PubChem CID 91566431) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone
PubChem CID91566431
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone
SMILESCC(=O)c1cc(-c2cccc(C)c2)cc2c1[nH]c1cc(N)ccc12
InChIInChI=1S/C21H18N2O/c1-12-4-3-5-14(8-12)15-9-18(13(2)24)21-19(10-15)17-7-6-16(22)11-20(17)23-21/h3-11,23H,22H2,1-2H3
InChIKeyNCQRCGGSHIGICE-UHFFFAOYSA-N
XLogP5.08
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.39
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone?
The IUPAC name of 1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone (CID 91566431) is 1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone.
What is the SMILES notation for 1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone?
The canonical SMILES for 1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone is CC(=O)c1cc(-c2cccc(C)c2)cc2c1[nH]c1cc(N)ccc12.
What is the InChIKey of 1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone?
The InChIKey is NCQRCGGSHIGICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c1-12-4-3-5-14(8-12)15-9-18(13(2)24)21-19(10-15)17-7-6-16(22)11-20(17)23-21/h3-11,23H,22H2,1-2H3.
What are the key properties of 1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone?
1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone has a molecular weight of 314.39 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-(3-methylphenyl)-9H-carbazol-1-yl]ethanone is sourced from PubChem (CID 91566431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).