[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol

C23H28Cl2N6O2Si — CID 170550425

IUPAC[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol
SMILESC[Si](C)(C)Cn1cc(-n2c(CO)c(-c3cnn(C4CCCCO4)c3)c3ccc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C23H28Cl2N6O2Si/c1-34(2,3)14-29-12-19(27-28-29)31-18(13-32)21(16-7-8-17(24)22(25)23(16)31)15-10-26-30(11-15)20-6-4-5-9-33-20/h7-8,10-12,20,32H,4-6,9,13-14H2,1-3H3
InChIKeyBFFNBVIMPIHUSQ-UHFFFAOYSA-N
MW519.51 g/mol
LogP5.46
Rot. Bonds6

About [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol

[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol (PubChem CID 170550425) has the molecular formula C23H28Cl2N6O2Si and a molecular weight of 519.51 g/mol. Its IUPAC name is [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol.

Molecular Properties

Compound Name[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol
PubChem CID170550425
Molecular FormulaC23H28Cl2N6O2Si
Molecular Weight519.51 g/mol
Exact Mass518.14
IUPAC Name[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol
SMILESC[Si](C)(C)Cn1cc(-n2c(CO)c(-c3cnn(C4CCCCO4)c3)c3ccc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C23H28Cl2N6O2Si/c1-34(2,3)14-29-12-19(27-28-29)31-18(13-32)21(16-7-8-17(24)22(25)23(16)31)15-10-26-30(11-15)20-6-4-5-9-33-20/h7-8,10-12,20,32H,4-6,9,13-14H2,1-3H3
InChIKeyBFFNBVIMPIHUSQ-UHFFFAOYSA-N
XLogP5.46
TPSA82.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol?
The IUPAC name of [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol (CID 170550425) is [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol.
What is the SMILES notation for [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol?
The canonical SMILES for [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol is C[Si](C)(C)Cn1cc(-n2c(CO)c(-c3cnn(C4CCCCO4)c3)c3ccc(Cl)c(Cl)c32)nn1.
What is the InChIKey of [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol?
The InChIKey is BFFNBVIMPIHUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N6O2Si/c1-34(2,3)14-29-12-19(27-28-29)31-18(13-32)21(16-7-8-17(24)22(25)23(16)31)15-10-26-30(11-15)20-6-4-5-9-33-20/h7-8,10-12,20,32H,4-6,9,13-14H2,1-3H3.
What are the key properties of [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol?
[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol has a molecular weight of 519.51 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol is sourced from PubChem (CID 170550425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).