4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide

C19H17Br2N3O2 — CID 4571048

IUPAC4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)/N=N/c2c(O)[nH]c3c(Br)cc(Br)cc23)cc1
InChIInChI=1S/C19H17Br2N3O2/c1-19(2,3)11-6-4-10(5-7-11)17(25)24-23-16-13-8-12(20)9-14(21)15(13)22-18(16)26/h4-9,22,26H,1-3H3/b24-23+
InChIKeyCKYDTNCKIZQSSO-WCWDXBQESA-N
MW479.17 g/mol
LogP6.62
Rot. Bonds2

About 4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide

4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide (PubChem CID 4571048) has the molecular formula C19H17Br2N3O2 and a molecular weight of 479.17 g/mol. Its IUPAC name is 4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
PubChem CID4571048
Molecular FormulaC19H17Br2N3O2
Molecular Weight479.17 g/mol
Exact Mass476.97
IUPAC Name4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)/N=N/c2c(O)[nH]c3c(Br)cc(Br)cc23)cc1
InChIInChI=1S/C19H17Br2N3O2/c1-19(2,3)11-6-4-10(5-7-11)17(25)24-23-16-13-8-12(20)9-14(21)15(13)22-18(16)26/h4-9,22,26H,1-3H3/b24-23+
InChIKeyCKYDTNCKIZQSSO-WCWDXBQESA-N
XLogP6.62
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.17
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide (CID 4571048) is 4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide is CC(C)(C)c1ccc(C(=O)/N=N/c2c(O)[nH]c3c(Br)cc(Br)cc23)cc1.
What is the InChIKey of 4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide?
The InChIKey is CKYDTNCKIZQSSO-WCWDXBQESA-N. The full InChI is InChI=1S/C19H17Br2N3O2/c1-19(2,3)11-6-4-10(5-7-11)17(25)24-23-16-13-8-12(20)9-14(21)15(13)22-18(16)26/h4-9,22,26H,1-3H3/b24-23+.
What are the key properties of 4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide?
4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide has a molecular weight of 479.17 g/mol, XLogP of 6.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]benzamide is sourced from PubChem (CID 4571048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).