3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine

C65H53BrN6O5 — CID 159878633

IUPAC3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
SMILESCc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc2c(c1)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C=O.O=C=O
InChIInChI=1S/C36H32N4O.C27H21BrN2.2CO2/c1-27-17-18-33-32(25-27)35(28-19-20-37-34(26-28)39-21-23-41-24-22-39)38-40(33)36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;1-20-17-18-25-24(19-20)26(28)29-30(25)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;2*2-1-3/h2-20,25-26H,21-24H2,1H3;2-19H,1H3;;
InChIKeyNTFYFLKFTRUXSK-UHFFFAOYSA-N
MW1078.08 g/mol
LogP12.86
Rot. Bonds10

About 3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine

3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine (PubChem CID 159878633) has the molecular formula C65H53BrN6O5 and a molecular weight of 1078.08 g/mol. Its IUPAC name is 3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
PubChem CID159878633
Molecular FormulaC65H53BrN6O5
Molecular Weight1078.08 g/mol
Exact Mass1076.33
IUPAC Name3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
SMILESCc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc2c(c1)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C=O.O=C=O
InChIInChI=1S/C36H32N4O.C27H21BrN2.2CO2/c1-27-17-18-33-32(25-27)35(28-19-20-37-34(26-28)39-21-23-41-24-22-39)38-40(33)36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;1-20-17-18-25-24(19-20)26(28)29-30(25)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;2*2-1-3/h2-20,25-26H,21-24H2,1H3;2-19H,1H3;;
InChIKeyNTFYFLKFTRUXSK-UHFFFAOYSA-N
XLogP12.86
TPSA129.28 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.08
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Pyrazolo pyrimidine, 5s
CID 44520823
4-[4-[6-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
CID 90400747
4-[4-(5-Bromo-6-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
CID 90400757
4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
CID 90400977
4-[4-(5-Bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
CID 118077559
4-[4-(6-Fluoro-5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
CID 118655266
3-[1-[(3-Methylphenyl)methyl]indol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 68459798
4-[6-[5-(1-Methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine
CID 90398588
4-(4-(5-Bromo-1-trityl-1H-indazol-3-yl)pyridin-2-yl)morpholine
CID 90400884
1-[4-[5-(1-Methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 90400918
Tert-butyl 5-bromo-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate
CID 90400959
1-[4-[5-(1-Methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol
CID 90401096

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The IUPAC name of 3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine (CID 159878633) is 3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for 3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The canonical SMILES for 3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine is Cc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc2c(c1)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C=O.O=C=O.
What is the InChIKey of 3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The InChIKey is NTFYFLKFTRUXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O.C27H21BrN2.2CO2/c1-27-17-18-33-32(25-27)35(28-19-20-37-34(26-28)39-21-23-41-24-22-39)38-40(33)36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;1-20-17-18-25-24(19-20)26(28)29-30(25)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;2*2-1-3/h2-20,25-26H,21-24H2,1H3;2-19H,1H3;;.
What are the key properties of 3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine has a molecular weight of 1078.08 g/mol, XLogP of 12.86, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-1-tritylindazole;bis(carbon dioxide);4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 159878633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).