N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

C29H22BrN3O4 — CID 135571514

IUPACN-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESO=C(/N=N/c1c(O)n(CCc2ccccc2)c2ccc(Br)cc12)C1COc2cc3ccccc3cc2O1
InChIInChI=1S/C29H22BrN3O4/c30-21-10-11-23-22(16-21)27(29(35)33(23)13-12-18-6-2-1-3-7-18)31-32-28(34)26-17-36-24-14-19-8-4-5-9-20(19)15-25(24)37-26/h1-11,14-16,26,35H,12-13,17H2/b32-31+
InChIKeyJUNDSLGRFCMJLH-QNEJGDQOSA-N
MW556.42 g/mol
LogP6.96
Rot. Bonds5

About N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (PubChem CID 135571514) has the molecular formula C29H22BrN3O4 and a molecular weight of 556.42 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
PubChem CID135571514
Molecular FormulaC29H22BrN3O4
Molecular Weight556.42 g/mol
Exact Mass555.08
IUPAC NameN-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESO=C(/N=N/c1c(O)n(CCc2ccccc2)c2ccc(Br)cc12)C1COc2cc3ccccc3cc2O1
InChIInChI=1S/C29H22BrN3O4/c30-21-10-11-23-22(16-21)27(29(35)33(23)13-12-18-6-2-1-3-7-18)31-32-28(34)26-17-36-24-14-19-8-4-5-9-20(19)15-25(24)37-26/h1-11,14-16,26,35H,12-13,17H2/b32-31+
InChIKeyJUNDSLGRFCMJLH-QNEJGDQOSA-N
XLogP6.96
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 56.96
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-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The IUPAC name of N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (CID 135571514) is N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.
What is the SMILES notation for N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The canonical SMILES for N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is O=C(/N=N/c1c(O)n(CCc2ccccc2)c2ccc(Br)cc12)C1COc2cc3ccccc3cc2O1.
What is the InChIKey of N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The InChIKey is JUNDSLGRFCMJLH-QNEJGDQOSA-N. The full InChI is InChI=1S/C29H22BrN3O4/c30-21-10-11-23-22(16-21)27(29(35)33(23)13-12-18-6-2-1-3-7-18)31-32-28(34)26-17-36-24-14-19-8-4-5-9-20(19)15-25(24)37-26/h1-11,14-16,26,35H,12-13,17H2/b32-31+.
What are the key properties of N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide has a molecular weight of 556.42 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is sourced from PubChem (CID 135571514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).