[3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane

C44H47Cl3N4O2SSi — CID 66987416

IUPAC[3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane
SMILESCc1ccc(S(=O)(=O)N2CC(c3c(-c4ccccc4)nc(-c4ccn([Si](C(C)C)(C(C)C)C(C)C)c4)n3Cc3ccc(Cl)cc3)=C3C=CC(Cl)(Cl)C=C32)cc1
InChIInChI=1S/C44H47Cl3N4O2SSi/c1-29(2)55(30(3)4,31(5)6)49-24-22-35(27-49)43-48-41(34-11-9-8-10-12-34)42(50(43)26-33-15-17-36(45)18-16-33)39-28-51(40-25-44(46,47)23-21-38(39)40)54(52,53)37-19-13-32(7)14-20-37/h8-25,27,29-31H,26,28H2,1-7H3
InChIKeyQQOJZHWSSLMDSZ-UHFFFAOYSA-N
MW830.40 g/mol
LogP12.14
Rot. Bonds11

About [3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane

[3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane (PubChem CID 66987416) has the molecular formula C44H47Cl3N4O2SSi and a molecular weight of 830.40 g/mol. Its IUPAC name is [3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane
PubChem CID66987416
Molecular FormulaC44H47Cl3N4O2SSi
Molecular Weight830.40 g/mol
Exact Mass828.23
IUPAC Name[3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane
SMILESCc1ccc(S(=O)(=O)N2CC(c3c(-c4ccccc4)nc(-c4ccn([Si](C(C)C)(C(C)C)C(C)C)c4)n3Cc3ccc(Cl)cc3)=C3C=CC(Cl)(Cl)C=C32)cc1
InChIInChI=1S/C44H47Cl3N4O2SSi/c1-29(2)55(30(3)4,31(5)6)49-24-22-35(27-49)43-48-41(34-11-9-8-10-12-34)42(50(43)26-33-15-17-36(45)18-16-33)39-28-51(40-25-44(46,47)23-21-38(39)40)54(52,53)37-19-13-32(7)14-20-37/h8-25,27,29-31H,26,28H2,1-7H3
InChIKeyQQOJZHWSSLMDSZ-UHFFFAOYSA-N
XLogP12.14
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.40
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane?
The IUPAC name of [3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane (CID 66987416) is [3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for [3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane?
The canonical SMILES for [3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane is Cc1ccc(S(=O)(=O)N2CC(c3c(-c4ccccc4)nc(-c4ccn([Si](C(C)C)(C(C)C)C(C)C)c4)n3Cc3ccc(Cl)cc3)=C3C=CC(Cl)(Cl)C=C32)cc1.
What is the InChIKey of [3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane?
The InChIKey is QQOJZHWSSLMDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47Cl3N4O2SSi/c1-29(2)55(30(3)4,31(5)6)49-24-22-35(27-49)43-48-41(34-11-9-8-10-12-34)42(50(43)26-33-15-17-36(45)18-16-33)39-28-51(40-25-44(46,47)23-21-38(39)40)54(52,53)37-19-13-32(7)14-20-37/h8-25,27,29-31H,26,28H2,1-7H3.
What are the key properties of [3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane?
[3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane has a molecular weight of 830.40 g/mol, XLogP of 12.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 66987416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).