(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine

C26H22BrN3O — CID 132819964

IUPAC(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine
SMILESCc1ccc2[nH]cc(C(/C(=N\O)c3ccc(Br)cc3)c3c[nH]c4ccc(C)cc34)c2c1
InChIInChI=1S/C26H22BrN3O/c1-15-3-9-23-19(11-15)21(13-28-23)25(26(30-31)17-5-7-18(27)8-6-17)22-14-29-24-10-4-16(2)12-20(22)24/h3-14,25,28-29,31H,1-2H3/b30-26-
InChIKeyDUQWLYHXPTXEHT-BXVZCJGGSA-N
MW472.39 g/mol
LogP7.04
Rot. Bonds4

About (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine

(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine (PubChem CID 132819964) has the molecular formula C26H22BrN3O and a molecular weight of 472.39 g/mol. Its IUPAC name is (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine
PubChem CID132819964
Molecular FormulaC26H22BrN3O
Molecular Weight472.39 g/mol
Exact Mass471.09
IUPAC Name(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine
SMILESCc1ccc2[nH]cc(C(/C(=N\O)c3ccc(Br)cc3)c3c[nH]c4ccc(C)cc34)c2c1
InChIInChI=1S/C26H22BrN3O/c1-15-3-9-23-19(11-15)21(13-28-23)25(26(30-31)17-5-7-18(27)8-6-17)22-14-29-24-10-4-16(2)12-20(22)24/h3-14,25,28-29,31H,1-2H3/b30-26-
InChIKeyDUQWLYHXPTXEHT-BXVZCJGGSA-N
XLogP7.04
TPSA64.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine (CID 132819964) is (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine is Cc1ccc2[nH]cc(C(/C(=N\O)c3ccc(Br)cc3)c3c[nH]c4ccc(C)cc34)c2c1.
What is the InChIKey of (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine?
The InChIKey is DUQWLYHXPTXEHT-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H22BrN3O/c1-15-3-9-23-19(11-15)21(13-28-23)25(26(30-31)17-5-7-18(27)8-6-17)22-14-29-24-10-4-16(2)12-20(22)24/h3-14,25,28-29,31H,1-2H3/b30-26-.
What are the key properties of (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine?
(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine has a molecular weight of 472.39 g/mol, XLogP of 7.04, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 132819964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).