(NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane

C18H30ClN3O3 — CID 144730843

IUPAC(NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane
SMILESCC.CCCc1cc(/C=N/O)c2c(c1)CCN2CCCCl.C[N+](=O)[O-]
InChIInChI=1S/C15H21ClN2O.C2H6.CH3NO2/c1-2-4-12-9-13-5-8-18(7-3-6-16)15(13)14(10-12)11-17-19;1-2;1-2(3)4/h9-11,19H,2-8H2,1H3;1-2H3;1H3/b17-11+;;
InChIKeyJMNXAJGEUFLQNV-HSZLIDMQSA-N
MW371.91 g/mol
LogP4.36
Rot. Bonds6

About (NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane

(NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane (PubChem CID 144730843) has the molecular formula C18H30ClN3O3 and a molecular weight of 371.91 g/mol. Its IUPAC name is (NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane.

Molecular Properties

Compound Name(NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane
PubChem CID144730843
Molecular FormulaC18H30ClN3O3
Molecular Weight371.91 g/mol
Exact Mass371.20
IUPAC Name(NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane
SMILESCC.CCCc1cc(/C=N/O)c2c(c1)CCN2CCCCl.C[N+](=O)[O-]
InChIInChI=1S/C15H21ClN2O.C2H6.CH3NO2/c1-2-4-12-9-13-5-8-18(7-3-6-16)15(13)14(10-12)11-17-19;1-2;1-2(3)4/h9-11,19H,2-8H2,1H3;1-2H3;1H3/b17-11+;;
InChIKeyJMNXAJGEUFLQNV-HSZLIDMQSA-N
XLogP4.36
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane?
The IUPAC name of (NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane (CID 144730843) is (NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane.
What is the SMILES notation for (NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane?
The canonical SMILES for (NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane is CC.CCCc1cc(/C=N/O)c2c(c1)CCN2CCCCl.C[N+](=O)[O-].
What is the InChIKey of (NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane?
The InChIKey is JMNXAJGEUFLQNV-HSZLIDMQSA-N. The full InChI is InChI=1S/C15H21ClN2O.C2H6.CH3NO2/c1-2-4-12-9-13-5-8-18(7-3-6-16)15(13)14(10-12)11-17-19;1-2;1-2(3)4/h9-11,19H,2-8H2,1H3;1-2H3;1H3/b17-11+;;.
What are the key properties of (NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane?
(NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane has a molecular weight of 371.91 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(3-chloropropyl)-5-propyl-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;ethane;nitromethane is sourced from PubChem (CID 144730843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).