5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane

C39H47Br3I2N4O4 — CID 158903336

IUPAC5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane
SMILESBrc1ccc2[nH]ccc2c1.C.C1=COCCC1.CCI.CI.O=CC1=NC(C2CCCCO2)C2C=CC(Br)=CC12.O=Cc1[nH]nc2ccc(Br)cc12
InChIInChI=1S/C14H16BrNO2.C8H5BrN2O.C8H6BrN.C5H8O.C2H5I.CH3I.CH4/c15-9-4-5-10-11(7-9)12(8-17)16-14(10)13-3-1-2-6-18-13;9-5-1-2-7-6(3-5)8(4-12)11-10-7;9-7-1-2-8-6(5-7)3-4-10-8;1-2-4-6-5-3-1;1-2-3;1-2;/h4-5,7-8,10-11,13-14H,1-3,6H2;1-4H,(H,10,11);1-5,10H;2,4H,1,3,5H2;2H2,1H3;1H3;1H4
InChIKeyJFSLOTURZGCOAQ-UHFFFAOYSA-N
MW1129.35 g/mol
LogP12.17
Rot. Bonds3

About 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane

5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane (PubChem CID 158903336) has the molecular formula C39H47Br3I2N4O4 and a molecular weight of 1129.35 g/mol. Its IUPAC name is 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane.

Molecular Properties

Compound Name5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane
PubChem CID158903336
Molecular FormulaC39H47Br3I2N4O4
Molecular Weight1129.35 g/mol
Exact Mass1125.92
IUPAC Name5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane
SMILESBrc1ccc2[nH]ccc2c1.C.C1=COCCC1.CCI.CI.O=CC1=NC(C2CCCCO2)C2C=CC(Br)=CC12.O=Cc1[nH]nc2ccc(Br)cc12
InChIInChI=1S/C14H16BrNO2.C8H5BrN2O.C8H6BrN.C5H8O.C2H5I.CH3I.CH4/c15-9-4-5-10-11(7-9)12(8-17)16-14(10)13-3-1-2-6-18-13;9-5-1-2-7-6(3-5)8(4-12)11-10-7;9-7-1-2-8-6(5-7)3-4-10-8;1-2-4-6-5-3-1;1-2-3;1-2;/h4-5,7-8,10-11,13-14H,1-3,6H2;1-4H,(H,10,11);1-5,10H;2,4H,1,3,5H2;2H2,1H3;1H3;1H4
InChIKeyJFSLOTURZGCOAQ-UHFFFAOYSA-N
XLogP12.17
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.35
LogP ≤ 512.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane with MolForge

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Related Compounds

5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde;carbanide;3,4-dihydro-2H-pyran;diiodomethane;iodomethane;vanadium
CID 158174895
5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-(oxan-2-yl)-3a,7a-dihydroindazole-3-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane
CID 158865116
5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-(oxan-2-yl)-3a,7a-dihydroindazole-3-carbaldehyde;carbanide;3,4-dihydro-2H-pyran;diiodomethane;iodomethane;vanadium
CID 160130188
5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane
CID 161170001
5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde
CID 161192047
5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane
CID 161311319

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane?
The IUPAC name of 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane (CID 158903336) is 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane.
What is the SMILES notation for 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane?
The canonical SMILES for 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane is Brc1ccc2[nH]ccc2c1.C.C1=COCCC1.CCI.CI.O=CC1=NC(C2CCCCO2)C2C=CC(Br)=CC12.O=Cc1[nH]nc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane?
The InChIKey is JFSLOTURZGCOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2.C8H5BrN2O.C8H6BrN.C5H8O.C2H5I.CH3I.CH4/c15-9-4-5-10-11(7-9)12(8-17)16-14(10)13-3-1-2-6-18-13;9-5-1-2-7-6(3-5)8(4-12)11-10-7;9-7-1-2-8-6(5-7)3-4-10-8;1-2-4-6-5-3-1;1-2-3;1-2;/h4-5,7-8,10-11,13-14H,1-3,6H2;1-4H,(H,10,11);1-5,10H;2,4H,1,3,5H2;2H2,1H3;1H3;1H4.
What are the key properties of 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane?
5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane has a molecular weight of 1129.35 g/mol, XLogP of 12.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane is sourced from PubChem (CID 158903336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).