(NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine

C28H27N3O3 — CID 135452829

IUPAC(NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCN(C)CCOc1ccc(-c2cc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)o2)cc1
InChIInChI=1S/C28H27N3O3/c1-31(2)15-16-33-23-7-3-20(4-8-23)27-18-25(19-11-13-29-14-12-19)28(34-27)22-5-9-24-21(17-22)6-10-26(24)30-32/h3-5,7-9,11-14,17-18,32H,6,10,15-16H2,1-2H3/b30-26+
InChIKeyFQSRDXYNDIXXKB-URGPHPNLSA-N
MW453.54 g/mol
LogP5.74
Rot. Bonds7

About (NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine

(NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 135452829) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID135452829
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCN(C)CCOc1ccc(-c2cc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)o2)cc1
InChIInChI=1S/C28H27N3O3/c1-31(2)15-16-33-23-7-3-20(4-8-23)27-18-25(19-11-13-29-14-12-19)28(34-27)22-5-9-24-21(17-22)6-10-26(24)30-32/h3-5,7-9,11-14,17-18,32H,6,10,15-16H2,1-2H3/b30-26+
InChIKeyFQSRDXYNDIXXKB-URGPHPNLSA-N
XLogP5.74
TPSA71.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 136618073
N-[5-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 136647659
N-[5-[2-pyridin-4-yl-5-[4-(2-pyrrolidin-2-ylethoxy)phenyl]furan-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 173218302
N-[2-(dimethylamino)ethyl]-5-(1-hydroxyimino-2,3-dihydroinden-5-yl)-N-methyl-4-pyridin-4-ylfuran-2-carboxamide
CID 136648481
N-[5-[2-[2-(dimethylamino)ethoxy]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 154035419
(E)-N-methoxy-5-[5-(4-methoxyphenyl)-2-pyridin-4-ylfuran-3-yl]-2,3-dihydroinden-1-imine
CID 87832638
(NZ)-N-[6-[2-(dimethylamino)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 129395976
2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione
CID 135156663
5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one
CID 141326499
5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1H-imidazol-4-yl]-1H-pyridin-2-one
CID 72694830
N'-hydroxy-2-[3-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-5-pyridin-4-ylfuran-2-yl]piperidin-1-yl]ethanimidamide
CID 136635970
(NE)-N-[5-(5-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 135466457

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 135452829) is (NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is CN(C)CCOc1ccc(-c2cc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)o2)cc1.
What is the InChIKey of (NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is FQSRDXYNDIXXKB-URGPHPNLSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-31(2)15-16-33-23-7-3-20(4-8-23)27-18-25(19-11-13-29-14-12-19)28(34-27)22-5-9-24-21(17-22)6-10-26(24)30-32/h3-5,7-9,11-14,17-18,32H,6,10,15-16H2,1-2H3/b30-26+.
What are the key properties of (NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
(NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 453.54 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridin-4-ylfuran-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 135452829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).