1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one

C18H15N3O — CID 4737363

IUPAC1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one
SMILESNc1ccc(NCN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C18H15N3O/c19-13-7-9-14(10-8-13)20-11-21-16-6-2-4-12-3-1-5-15(17(12)16)18(21)22/h1-10,20H,11,19H2
InChIKeyZNZFSICVYDOYTE-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.45
Rot. Bonds3

About 1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one

1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one (PubChem CID 4737363) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one
PubChem CID4737363
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one
SMILESNc1ccc(NCN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C18H15N3O/c19-13-7-9-14(10-8-13)20-11-21-16-6-2-4-12-3-1-5-15(17(12)16)18(21)22/h1-10,20H,11,19H2
InChIKeyZNZFSICVYDOYTE-UHFFFAOYSA-N
XLogP3.45
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one (CID 4737363) is 1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one is Nc1ccc(NCN2C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of 1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one?
The InChIKey is ZNZFSICVYDOYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c19-13-7-9-14(10-8-13)20-11-21-16-6-2-4-12-3-1-5-15(17(12)16)18(21)22/h1-10,20H,11,19H2.
What are the key properties of 1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one?
1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one has a molecular weight of 289.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 4737363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).