6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one

C17H15N3O — CID 59543176

IUPAC6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one
SMILESCn1ccc2cc(N3Cc4ccc(N)cc4C3=O)ccc21
InChIInChI=1S/C17H15N3O/c1-19-7-6-11-8-14(4-5-16(11)19)20-10-12-2-3-13(18)9-15(12)17(20)21/h2-9H,10,18H2,1H3
InChIKeyIXUPQLLUHVPWQO-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.92
Rot. Bonds1

About 6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one

6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one (PubChem CID 59543176) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one
PubChem CID59543176
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one
SMILESCn1ccc2cc(N3Cc4ccc(N)cc4C3=O)ccc21
InChIInChI=1S/C17H15N3O/c1-19-7-6-11-8-14(4-5-16(11)19)20-10-12-2-3-13(18)9-15(12)17(20)21/h2-9H,10,18H2,1H3
InChIKeyIXUPQLLUHVPWQO-UHFFFAOYSA-N
XLogP2.92
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one (CID 59543176) is 6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one is Cn1ccc2cc(N3Cc4ccc(N)cc4C3=O)ccc21.
What is the InChIKey of 6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
The InChIKey is IXUPQLLUHVPWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-19-7-6-11-8-14(4-5-16(11)19)20-10-12-2-3-13(18)9-15(12)17(20)21/h2-9H,10,18H2,1H3.
What are the key properties of 6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one has a molecular weight of 277.33 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 59543176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).