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

C26H22BrN3O3 — CID 132819966

IUPAC(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine
SMILESCOc1ccc2[nH]cc(C(/C(=N\O)c3ccc(Br)cc3)c3c[nH]c4ccc(OC)cc34)c2c1
InChIInChI=1S/C26H22BrN3O3/c1-32-17-7-9-23-19(11-17)21(13-28-23)25(26(30-31)15-3-5-16(27)6-4-15)22-14-29-24-10-8-18(33-2)12-20(22)24/h3-14,25,28-29,31H,1-2H3/b30-26-
InChIKeyYCTCXAPZEWDFJJ-BXVZCJGGSA-N
MW504.38 g/mol
LogP6.44
Rot. Bonds6

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

(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine (PubChem CID 132819966) has the molecular formula C26H22BrN3O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine
PubChem CID132819966
Molecular FormulaC26H22BrN3O3
Molecular Weight504.38 g/mol
Exact Mass503.08
IUPAC Name(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine
SMILESCOc1ccc2[nH]cc(C(/C(=N\O)c3ccc(Br)cc3)c3c[nH]c4ccc(OC)cc34)c2c1
InChIInChI=1S/C26H22BrN3O3/c1-32-17-7-9-23-19(11-17)21(13-28-23)25(26(30-31)15-3-5-16(27)6-4-15)22-14-29-24-10-8-18(33-2)12-20(22)24/h3-14,25,28-29,31H,1-2H3/b30-26-
InChIKeyYCTCXAPZEWDFJJ-BXVZCJGGSA-N
XLogP6.44
TPSA82.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine (CID 132819966) is (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine is COc1ccc2[nH]cc(C(/C(=N\O)c3ccc(Br)cc3)c3c[nH]c4ccc(OC)cc34)c2c1.
What is the InChIKey of (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine?
The InChIKey is YCTCXAPZEWDFJJ-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H22BrN3O3/c1-32-17-7-9-23-19(11-17)21(13-28-23)25(26(30-31)15-3-5-16(27)6-4-15)22-14-29-24-10-8-18(33-2)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-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine?
(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine has a molecular weight of 504.38 g/mol, XLogP of 6.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 132819966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).