3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one

C28H30Cl2N4O2Si — CID 66998432

IUPAC3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one
SMILESCn1ccc(-c2ccc3c(c2)c2cc(-c4ccc(Cl)cc4Cl)c(=O)n(C)c2n3COCC[Si](C)(C)C)n1
InChIInChI=1S/C28H30Cl2N4O2Si/c1-32-11-10-25(31-32)18-6-9-26-21(14-18)22-16-23(20-8-7-19(29)15-24(20)30)28(35)33(2)27(22)34(26)17-36-12-13-37(3,4)5/h6-11,14-16H,12-13,17H2,1-5H3
InChIKeyDFRDHCOOWQZVGE-UHFFFAOYSA-N
MW553.57 g/mol
LogP7.18
Rot. Bonds7

About 3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one

3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one (PubChem CID 66998432) has the molecular formula C28H30Cl2N4O2Si and a molecular weight of 553.57 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one
PubChem CID66998432
Molecular FormulaC28H30Cl2N4O2Si
Molecular Weight553.57 g/mol
Exact Mass552.15
IUPAC Name3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one
SMILESCn1ccc(-c2ccc3c(c2)c2cc(-c4ccc(Cl)cc4Cl)c(=O)n(C)c2n3COCC[Si](C)(C)C)n1
InChIInChI=1S/C28H30Cl2N4O2Si/c1-32-11-10-25(31-32)18-6-9-26-21(14-18)22-16-23(20-8-7-19(29)15-24(20)30)28(35)33(2)27(22)34(26)17-36-12-13-37(3,4)5/h6-11,14-16H,12-13,17H2,1-5H3
InChIKeyDFRDHCOOWQZVGE-UHFFFAOYSA-N
XLogP7.18
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one (CID 66998432) is 3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one is Cn1ccc(-c2ccc3c(c2)c2cc(-c4ccc(Cl)cc4Cl)c(=O)n(C)c2n3COCC[Si](C)(C)C)n1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one?
The InChIKey is DFRDHCOOWQZVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O2Si/c1-32-11-10-25(31-32)18-6-9-26-21(14-18)22-16-23(20-8-7-19(29)15-24(20)30)28(35)33(2)27(22)34(26)17-36-12-13-37(3,4)5/h6-11,14-16H,12-13,17H2,1-5H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one?
3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one has a molecular weight of 553.57 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one is sourced from PubChem (CID 66998432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).