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

C43H30Br3N5O2 — CID 161192047

IUPAC5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde
SMILESBrc1ccc2[nH]ccc2c1.O=Cc1[nH]nc2ccc(Br)cc12.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C27H19BrN2O.C8H5BrN2O.C8H6BrN/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
InChIKeyUTVRQQDLIYRPHH-UHFFFAOYSA-N
MW888.46 g/mol
LogP11.52
Rot. Bonds6

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

5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde (PubChem CID 161192047) has the molecular formula C43H30Br3N5O2 and a molecular weight of 888.46 g/mol. Its IUPAC name is 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde
PubChem CID161192047
Molecular FormulaC43H30Br3N5O2
Molecular Weight888.46 g/mol
Exact Mass884.99
IUPAC Name5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde
SMILESBrc1ccc2[nH]ccc2c1.O=Cc1[nH]nc2ccc(Br)cc12.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C27H19BrN2O.C8H5BrN2O.C8H6BrN/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
InChIKeyUTVRQQDLIYRPHH-UHFFFAOYSA-N
XLogP11.52
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.46
LogP ≤ 511.52
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

5-Bromo-3-phenyl-1H-indole-2-carboxylic acid [1-(1H-indol-3-yl)-meth-(E)-ylidene]-hydrazide
CID 135521444
3,3'-[(1,3-Diphenyl-1H-pyrazol-4-yl)methylene]bis(5-bromo-1H-indole)
CID 16721060
5-bromo-N-(1H-indol-3-ylmethylideneamino)-3-phenyl-1H-indole-2-carboxamide
CID 1601945
N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 3406265
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 135715961
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 135862815
6-[2-(5-bromo-1H-indol-3-yl)acetyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 171706332
6-[2-(5-bromo-1H-indol-3-yl)acetyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 171706358
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

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?
The IUPAC name of 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde (CID 161192047) is 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde.
What is the SMILES notation for 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde?
The canonical SMILES for 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde is Brc1ccc2[nH]ccc2c1.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?
The InChIKey is UTVRQQDLIYRPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN2O.C8H5BrN2O.C8H6BrN/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.
What are the key properties of 5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde?
5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde has a molecular weight of 888.46 g/mol, XLogP of 11.52, 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 is sourced from PubChem (CID 161192047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).