5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane

C46H42Br3N5O2 — CID 161311319

IUPAC5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane
SMILESBrc1ccc2[nH]ccc2c1.C.C.C.O=Cc1[nH]nc2ccc(Br)cc12.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C27H19BrN2O.C8H5BrN2O.C8H6BrN.3CH4/c28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;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;;;/h1-19H;1-4H,(H,10,11);1-5,10H;3*1H4
InChIKeyVIXRXBXSMNXOTP-UHFFFAOYSA-N
MW936.59 g/mol
LogP13.43
Rot. Bonds6

About 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane

5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane (PubChem CID 161311319) has the molecular formula C46H42Br3N5O2 and a molecular weight of 936.59 g/mol. Its IUPAC name is 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane.

Molecular Properties

Compound Name5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane
PubChem CID161311319
Molecular FormulaC46H42Br3N5O2
Molecular Weight936.59 g/mol
Exact Mass933.09
IUPAC Name5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane
SMILESBrc1ccc2[nH]ccc2c1.C.C.C.O=Cc1[nH]nc2ccc(Br)cc12.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C27H19BrN2O.C8H5BrN2O.C8H6BrN.3CH4/c28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;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;;;/h1-19H;1-4H,(H,10,11);1-5,10H;3*1H4
InChIKeyVIXRXBXSMNXOTP-UHFFFAOYSA-N
XLogP13.43
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.59
LogP ≤ 513.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]aniline;5-bromo-2-(2,6-difluorophenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(2,6-difluorophenyl)ethanone;2-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
CID 172954773
4-(4-bromophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-methyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 16425369
4-(3-bromophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-methyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 17598178
1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one
CID 123243885
5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide
CID 157394753
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
6-bromo-2H-indazole-3-carbaldehyde;6-bromo-1H-indole
CID 158277689
1-(5-bromo-1H-indol-2-yl)-2-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]ethanone;1-(5-bromo-1H-indol-2-yl)-2-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]ethanone
CID 158403901
(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole
CID 158603068
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;6-bromo-3-(oxan-2-yl)-3a,7a-dihydro-3H-isoindole-1-carbaldehyde;3,4-dihydro-2H-pyran;iodoethane;iodomethane;methane
CID 158903336
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane?
The IUPAC name of 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane (CID 161311319) is 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane.
What is the SMILES notation for 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane?
The canonical SMILES for 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane is Brc1ccc2[nH]ccc2c1.C.C.C.O=Cc1[nH]nc2ccc(Br)cc12.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane?
The InChIKey is VIXRXBXSMNXOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN2O.C8H5BrN2O.C8H6BrN.3CH4/c28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;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;;;/h1-19H;1-4H,(H,10,11);1-5,10H;3*1H4.
What are the key properties of 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane?
5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde;methane has a molecular weight of 936.59 g/mol, XLogP of 13.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-tritylindazole-3-carbaldehyde;methane is sourced from PubChem (CID 161311319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).