[2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol

C30H36F2N2O2Si — CID 66678669

IUPAC[2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol
SMILESCC(C)[Si](C(C)C)(C(C)C)n1c(-c2cc(F)c(OCc3ccccc3)cc2F)c(CO)c2cccnc21
InChIInChI=1S/C30H36F2N2O2Si/c1-19(2)37(20(3)4,21(5)6)34-29(25(17-35)23-13-10-14-33-30(23)34)24-15-27(32)28(16-26(24)31)36-18-22-11-8-7-9-12-22/h7-16,19-21,35H,17-18H2,1-6H3
InChIKeyFNNVUGXSOAGERC-UHFFFAOYSA-N
MW522.71 g/mol
LogP8.08
Rot. Bonds9

About [2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol

[2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol (PubChem CID 66678669) has the molecular formula C30H36F2N2O2Si and a molecular weight of 522.71 g/mol. Its IUPAC name is [2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol
PubChem CID66678669
Molecular FormulaC30H36F2N2O2Si
Molecular Weight522.71 g/mol
Exact Mass522.25
IUPAC Name[2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol
SMILESCC(C)[Si](C(C)C)(C(C)C)n1c(-c2cc(F)c(OCc3ccccc3)cc2F)c(CO)c2cccnc21
InChIInChI=1S/C30H36F2N2O2Si/c1-19(2)37(20(3)4,21(5)6)34-29(25(17-35)23-13-10-14-33-30(23)34)24-15-27(32)28(16-26(24)31)36-18-22-11-8-7-9-12-22/h7-16,19-21,35H,17-18H2,1-6H3
InChIKeyFNNVUGXSOAGERC-UHFFFAOYSA-N
XLogP8.08
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?
The IUPAC name of [2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol (CID 66678669) is [2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol.
What is the SMILES notation for [2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?
The canonical SMILES for [2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol is CC(C)[Si](C(C)C)(C(C)C)n1c(-c2cc(F)c(OCc3ccccc3)cc2F)c(CO)c2cccnc21.
What is the InChIKey of [2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?
The InChIKey is FNNVUGXSOAGERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O2Si/c1-19(2)37(20(3)4,21(5)6)34-29(25(17-35)23-13-10-14-33-30(23)34)24-15-27(32)28(16-26(24)31)36-18-22-11-8-7-9-12-22/h7-16,19-21,35H,17-18H2,1-6H3.
What are the key properties of [2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?
[2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol has a molecular weight of 522.71 g/mol, XLogP of 8.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoro-4-phenylmethoxyphenyl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol is sourced from PubChem (CID 66678669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).