N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide

C28H23BrN4O2S — CID 4640009

IUPACN-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide
SMILESO=C(/N=N/c1c(O)n(CN(Cc2ccccc2)Cc2ccccc2)c2ccc(Br)cc12)c1cccs1
InChIInChI=1S/C28H23BrN4O2S/c29-22-13-14-24-23(16-22)26(30-31-27(34)25-12-7-15-36-25)28(35)33(24)19-32(17-20-8-3-1-4-9-20)18-21-10-5-2-6-11-21/h1-16,35H,17-19H2/b31-30+
InChIKeyXVFPSZRTDYKCBA-NVQSTNCTSA-N
MW559.49 g/mol
LogP7.75
Rot. Bonds8

About N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide

N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide (PubChem CID 4640009) has the molecular formula C28H23BrN4O2S and a molecular weight of 559.49 g/mol. Its IUPAC name is N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide
PubChem CID4640009
Molecular FormulaC28H23BrN4O2S
Molecular Weight559.49 g/mol
Exact Mass558.07
IUPAC NameN-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide
SMILESO=C(/N=N/c1c(O)n(CN(Cc2ccccc2)Cc2ccccc2)c2ccc(Br)cc12)c1cccs1
InChIInChI=1S/C28H23BrN4O2S/c29-22-13-14-24-23(16-22)26(30-31-27(34)25-12-7-15-36-25)28(35)33(24)19-32(17-20-8-3-1-4-9-20)18-21-10-5-2-6-11-21/h1-16,35H,17-19H2/b31-30+
InChIKeyXVFPSZRTDYKCBA-NVQSTNCTSA-N
XLogP7.75
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide?
The IUPAC name of N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide (CID 4640009) is N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide.
What is the SMILES notation for N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide?
The canonical SMILES for N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide is O=C(/N=N/c1c(O)n(CN(Cc2ccccc2)Cc2ccccc2)c2ccc(Br)cc12)c1cccs1.
What is the InChIKey of N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide?
The InChIKey is XVFPSZRTDYKCBA-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H23BrN4O2S/c29-22-13-14-24-23(16-22)26(30-31-27(34)25-12-7-15-36-25)28(35)33(24)19-32(17-20-8-3-1-4-9-20)18-21-10-5-2-6-11-21/h1-16,35H,17-19H2/b31-30+.
What are the key properties of N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide?
N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide has a molecular weight of 559.49 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide is sourced from PubChem (CID 4640009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).