N-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide

C26H17Br2N3O5 — CID 137179343

IUPACN-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)/N=N/c1c(O)n(Cc2ccc(Br)cc2)c2ccc(Br)cc12
InChIInChI=1S/C26H17Br2N3O5/c27-17-5-1-15(2-6-17)13-31-21-9-7-18(28)11-20(21)25(26(31)34)30-29-23(32)14-35-19-8-3-16-4-10-24(33)36-22(16)12-19/h1-12,34H,13-14H2/b30-29+
InChIKeyHYWCOQMHAJXAKU-QVIHXGFCSA-N
MW611.25 g/mol
LogP6.72
Rot. Bonds6

About N-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide

N-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide (PubChem CID 137179343) has the molecular formula C26H17Br2N3O5 and a molecular weight of 611.25 g/mol. Its IUPAC name is N-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
PubChem CID137179343
Molecular FormulaC26H17Br2N3O5
Molecular Weight611.25 g/mol
Exact Mass608.95
IUPAC NameN-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)/N=N/c1c(O)n(Cc2ccc(Br)cc2)c2ccc(Br)cc12
InChIInChI=1S/C26H17Br2N3O5/c27-17-5-1-15(2-6-17)13-31-21-9-7-18(28)11-20(21)25(26(31)34)30-29-23(32)14-35-19-8-3-16-4-10-24(33)36-22(16)12-19/h1-12,34H,13-14H2/b30-29+
InChIKeyHYWCOQMHAJXAKU-QVIHXGFCSA-N
XLogP6.72
TPSA106.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.25
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide (CID 137179343) is N-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide is O=C(COc1ccc2ccc(=O)oc2c1)/N=N/c1c(O)n(Cc2ccc(Br)cc2)c2ccc(Br)cc12.
What is the InChIKey of N-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The InChIKey is HYWCOQMHAJXAKU-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H17Br2N3O5/c27-17-5-1-15(2-6-17)13-31-21-9-7-18(28)11-20(21)25(26(31)34)30-29-23(32)14-35-19-8-3-16-4-10-24(33)36-22(16)12-19/h1-12,34H,13-14H2/b30-29+.
What are the key properties of N-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
N-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide has a molecular weight of 611.25 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 137179343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).