7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

C20H25Cl2N5O2Si — CID 171774858

IUPAC7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESC[Si](C)(C)CCOCn1cnc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4)n1
InChIInChI=1S/C20H25Cl2N5O2Si/c1-30(2,3)7-6-29-11-27-10-24-20(26-27)13-8-14(21)18(22)19-17(13)12-9-16(28)23-5-4-15(12)25-19/h8,10,25H,4-7,9,11H2,1-3H3,(H,23,28)
InChIKeyJXIHVBWFYPUBRB-UHFFFAOYSA-N
MW466.45 g/mol
LogP4.26
Rot. Bonds6

About 7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774858) has the molecular formula C20H25Cl2N5O2Si and a molecular weight of 466.45 g/mol. Its IUPAC name is 7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774858
Molecular FormulaC20H25Cl2N5O2Si
Molecular Weight466.45 g/mol
Exact Mass465.12
IUPAC Name7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESC[Si](C)(C)CCOCn1cnc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4)n1
InChIInChI=1S/C20H25Cl2N5O2Si/c1-30(2,3)7-6-29-11-27-10-24-20(26-27)13-8-14(21)18(22)19-17(13)12-9-16(28)23-5-4-15(12)25-19/h8,10,25H,4-7,9,11H2,1-3H3,(H,23,28)
InChIKeyJXIHVBWFYPUBRB-UHFFFAOYSA-N
XLogP4.26
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one with MolForge

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Related Compounds

7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774944
8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171821205

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774858) is 7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for 7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is C[Si](C)(C)CCOCn1cnc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4)n1.
What is the InChIKey of 7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is JXIHVBWFYPUBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O2Si/c1-30(2,3)7-6-29-11-27-10-24-20(26-27)13-8-14(21)18(22)19-17(13)12-9-16(28)23-5-4-15(12)25-19/h8,10,25H,4-7,9,11H2,1-3H3,(H,23,28).
What are the key properties of 7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 466.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).