1-[(4-tert-butylanilino)methyl]indole-2,3-dione

C19H20N2O2 — CID 2731902

IUPAC1-[(4-tert-butylanilino)methyl]indole-2,3-dione
SMILESCC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C19H20N2O2/c1-19(2,3)13-8-10-14(11-9-13)20-12-21-16-7-5-4-6-15(16)17(22)18(21)23/h4-11,20H,12H2,1-3H3
InChIKeyCUJLSJKIJGUGKA-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.58
Rot. Bonds3

About 1-[(4-tert-butylanilino)methyl]indole-2,3-dione

1-[(4-tert-butylanilino)methyl]indole-2,3-dione (PubChem CID 2731902) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[(4-tert-butylanilino)methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-tert-butylanilino)methyl]indole-2,3-dione
PubChem CID2731902
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name1-[(4-tert-butylanilino)methyl]indole-2,3-dione
SMILESCC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C19H20N2O2/c1-19(2,3)13-8-10-14(11-9-13)20-12-21-16-7-5-4-6-15(16)17(22)18(21)23/h4-11,20H,12H2,1-3H3
InChIKeyCUJLSJKIJGUGKA-UHFFFAOYSA-N
XLogP3.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylanilino)methyl]indole-2,3-dione?
The IUPAC name of 1-[(4-tert-butylanilino)methyl]indole-2,3-dione (CID 2731902) is 1-[(4-tert-butylanilino)methyl]indole-2,3-dione.
What is the SMILES notation for 1-[(4-tert-butylanilino)methyl]indole-2,3-dione?
The canonical SMILES for 1-[(4-tert-butylanilino)methyl]indole-2,3-dione is CC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-tert-butylanilino)methyl]indole-2,3-dione?
The InChIKey is CUJLSJKIJGUGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-19(2,3)13-8-10-14(11-9-13)20-12-21-16-7-5-4-6-15(16)17(22)18(21)23/h4-11,20H,12H2,1-3H3.
What are the key properties of 1-[(4-tert-butylanilino)methyl]indole-2,3-dione?
1-[(4-tert-butylanilino)methyl]indole-2,3-dione has a molecular weight of 308.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylanilino)methyl]indole-2,3-dione is sourced from PubChem (CID 2731902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).