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

C37H40Br3I3N5O4V- — CID 158174895

IUPAC5-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
SMILESBrc1ccc2[nH]ccc2c1.C1=COCCC1.CI.ICI.O=Cc1[nH]nc2ccc(Br)cc12.O=Cc1nn(C2CCCCO2)c2ccc(Br)cc12.[CH3-].[V]
InChIInChI=1S/C13H13BrN2O2.C8H5BrN2O.C8H6BrN.C5H8O.CH2I2.CH3I.CH3.V/c14-9-4-5-12-10(7-9)11(8-17)15-16(12)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;2-1-3;1-2;;/h4-5,7-8,13H,1-3,6H2;1-4H,(H,10,11);1-5,10H;2,4H,1,3,5H2;1H2;1H3;1H3;/q;;;;;;-1;
InChIKeyIHDLYGAWUIHQKH-UHFFFAOYSA-N
MW1290.13 g/mol
LogP13.00
Rot. Bonds3

About 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

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 (PubChem CID 158174895) has the molecular formula C37H40Br3I3N5O4V- and a molecular weight of 1290.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158174895
Molecular FormulaC37H40Br3I3N5O4V-
Molecular Weight1290.13 g/mol
Exact Mass1286.72
IUPAC Name5-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
SMILESBrc1ccc2[nH]ccc2c1.C1=COCCC1.CI.ICI.O=Cc1[nH]nc2ccc(Br)cc12.O=Cc1nn(C2CCCCO2)c2ccc(Br)cc12.[CH3-].[V]
InChIInChI=1S/C13H13BrN2O2.C8H5BrN2O.C8H6BrN.C5H8O.CH2I2.CH3I.CH3.V/c14-9-4-5-12-10(7-9)11(8-17)15-16(12)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;2-1-3;1-2;;/h4-5,7-8,13H,1-3,6H2;1-4H,(H,10,11);1-5,10H;2,4H,1,3,5H2;1H2;1H3;1H3;/q;;;;;;-1;
InChIKeyIHDLYGAWUIHQKH-UHFFFAOYSA-N
XLogP13.00
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.13
LogP ≤ 513.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2[nH]ccc2c1.C1=COCCC1.CI.ICI.O=Cc1[nH]nc2ccc(Br)cc12.O=Cc1nn(C2CCCCO2)c2ccc(Br)cc12.[CH3-].[V].
What is the InChIKey of 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?
The InChIKey is IHDLYGAWUIHQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2.C8H5BrN2O.C8H6BrN.C5H8O.CH2I2.CH3I.CH3.V/c14-9-4-5-12-10(7-9)11(8-17)15-16(12)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;2-1-3;1-2;;/h4-5,7-8,13H,1-3,6H2;1-4H,(H,10,11);1-5,10H;2,4H,1,3,5H2;1H2;1H3;1H3;/q;;;;;;-1;.
What are the key properties of 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?
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 has a molecular weight of 1290.13 g/mol, XLogP of 13.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158174895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).