3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide

C27H30N4O3SSi — CID 67330613

IUPAC3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide
SMILESC[Si](C)(C)CCOCn1c(-c2cccc(S(N)(=O)=O)c2)cc2c(-c3cccc4[nH]ccc34)ccnc21
InChIInChI=1S/C27H30N4O3SSi/c1-36(2,3)15-14-34-18-31-26(19-6-4-7-20(16-19)35(28,32)33)17-24-22(10-13-30-27(24)31)21-8-5-9-25-23(21)11-12-29-25/h4-13,16-17,29H,14-15,18H2,1-3H3,(H2,28,32,33)
InChIKeyYLKIGEFVLNUFRG-UHFFFAOYSA-N
MW518.72 g/mol
LogP5.81
Rot. Bonds8

About 3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide

3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide (PubChem CID 67330613) has the molecular formula C27H30N4O3SSi and a molecular weight of 518.72 g/mol. Its IUPAC name is 3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide
PubChem CID67330613
Molecular FormulaC27H30N4O3SSi
Molecular Weight518.72 g/mol
Exact Mass518.18
IUPAC Name3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide
SMILESC[Si](C)(C)CCOCn1c(-c2cccc(S(N)(=O)=O)c2)cc2c(-c3cccc4[nH]ccc34)ccnc21
InChIInChI=1S/C27H30N4O3SSi/c1-36(2,3)15-14-34-18-31-26(19-6-4-7-20(16-19)35(28,32)33)17-24-22(10-13-30-27(24)31)21-8-5-9-25-23(21)11-12-29-25/h4-13,16-17,29H,14-15,18H2,1-3H3,(H2,28,32,33)
InChIKeyYLKIGEFVLNUFRG-UHFFFAOYSA-N
XLogP5.81
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 55.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide?
The IUPAC name of 3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide (CID 67330613) is 3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide is C[Si](C)(C)CCOCn1c(-c2cccc(S(N)(=O)=O)c2)cc2c(-c3cccc4[nH]ccc34)ccnc21.
What is the InChIKey of 3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide?
The InChIKey is YLKIGEFVLNUFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3SSi/c1-36(2,3)15-14-34-18-31-26(19-6-4-7-20(16-19)35(28,32)33)17-24-22(10-13-30-27(24)31)21-8-5-9-25-23(21)11-12-29-25/h4-13,16-17,29H,14-15,18H2,1-3H3,(H2,28,32,33).
What are the key properties of 3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide?
3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide has a molecular weight of 518.72 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide is sourced from PubChem (CID 67330613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).