3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole

C45H45ClN6O2 — CID 21481024

IUPAC3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole
SMILESCOc1cc2c(C(C)N3CCN(c4cccc(Cl)c4C)CC3)nn(Cc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1OC
InChIInChI=1S/C45H45ClN6O2/c1-32-38(46)21-14-22-39(32)50-27-25-49(26-28-50)33(2)44-37-29-41(53-3)42(54-4)30-40(37)52(48-44)31-43-47-23-24-51(43)45(34-15-8-5-9-16-34,35-17-10-6-11-18-35)36-19-12-7-13-20-36/h5-24,29-30,33H,25-28,31H2,1-4H3
InChIKeyIBEHMKRTXMNURI-UHFFFAOYSA-N
MW737.35 g/mol
LogP8.98
Rot. Bonds11

About 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole

3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole (PubChem CID 21481024) has the molecular formula C45H45ClN6O2 and a molecular weight of 737.35 g/mol. Its IUPAC name is 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole.

Molecular Properties

Compound Name3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole
PubChem CID21481024
Molecular FormulaC45H45ClN6O2
Molecular Weight737.35 g/mol
Exact Mass736.33
IUPAC Name3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole
SMILESCOc1cc2c(C(C)N3CCN(c4cccc(Cl)c4C)CC3)nn(Cc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1OC
InChIInChI=1S/C45H45ClN6O2/c1-32-38(46)21-14-22-39(32)50-27-25-49(26-28-50)33(2)44-37-29-41(53-3)42(54-4)30-40(37)52(48-44)31-43-47-23-24-51(43)45(34-15-8-5-9-16-34,35-17-10-6-11-18-35)36-19-12-7-13-20-36/h5-24,29-30,33H,25-28,31H2,1-4H3
InChIKeyIBEHMKRTXMNURI-UHFFFAOYSA-N
XLogP8.98
TPSA60.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.35
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole?
The IUPAC name of 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole (CID 21481024) is 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole.
What is the SMILES notation for 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole?
The canonical SMILES for 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole is COc1cc2c(C(C)N3CCN(c4cccc(Cl)c4C)CC3)nn(Cc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1OC.
What is the InChIKey of 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole?
The InChIKey is IBEHMKRTXMNURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45ClN6O2/c1-32-38(46)21-14-22-39(32)50-27-25-49(26-28-50)33(2)44-37-29-41(53-3)42(54-4)30-40(37)52(48-44)31-43-47-23-24-51(43)45(34-15-8-5-9-16-34,35-17-10-6-11-18-35)36-19-12-7-13-20-36/h5-24,29-30,33H,25-28,31H2,1-4H3.
What are the key properties of 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole?
3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole has a molecular weight of 737.35 g/mol, XLogP of 8.98, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole is sourced from PubChem (CID 21481024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).