(NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine

C25H30N4O3 — CID 11442798

IUPAC(NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine
SMILESO/N=C/c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H30N4O3/c30-27-17-19-4-6-23-22(15-19)20(18-26-23)3-1-2-8-28-9-11-29(12-10-28)21-5-7-24-25(16-21)32-14-13-31-24/h4-7,15-18,26,30H,1-3,8-14H2/b27-17+
InChIKeyCWDFJSBAEFWUII-WPWMEQJKSA-N
MW434.54 g/mol
LogP3.89
Rot. Bonds7

About (NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine

(NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine (PubChem CID 11442798) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine
PubChem CID11442798
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine
SMILESO/N=C/c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H30N4O3/c30-27-17-19-4-6-23-22(15-19)20(18-26-23)3-1-2-8-28-9-11-29(12-10-28)21-5-7-24-25(16-21)32-14-13-31-24/h4-7,15-18,26,30H,1-3,8-14H2/b27-17+
InChIKeyCWDFJSBAEFWUII-WPWMEQJKSA-N
XLogP3.89
TPSA73.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine with MolForge

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Related Compounds

Oxypertine
CID 4640
3-(1H-indol-3-yl)-6,7-dimethoxy-quinoline
CID 9972296
1-[4-(diphenylmethyl)piperazin-1-yl]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 3858663
3-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 9865114
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-5-methoxy-1H-indole
CID 11154398
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11154775
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid methyl ester
CID 11168397
3-[4-(4-Benzo[1,3]dioxol-5-yl-piperazin-1-yl)-butyl]-1H-indole-5-carbonitrile
CID 11249411
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11362047
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indol-5-ol
CID 11395680
3-{4-[4-(2,3-Dihydro-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11406934
3-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-propyl}-7-fluoro-1H-indole
CID 11552981

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine (CID 11442798) is (NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine is O/N=C/c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of (NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine?
The InChIKey is CWDFJSBAEFWUII-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H30N4O3/c30-27-17-19-4-6-23-22(15-19)20(18-26-23)3-1-2-8-28-9-11-29(12-10-28)21-5-7-24-25(16-21)32-14-13-31-24/h4-7,15-18,26,30H,1-3,8-14H2/b27-17+.
What are the key properties of (NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine?
(NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine has a molecular weight of 434.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 11442798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).