2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile

C29H31N3O3S — CID 162696933

IUPAC2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C)c3nc(Cc4c(C)cc(OCC#N)c(C)c4C)ccc32)cc1
InChIInChI=1S/C29H31N3O3S/c1-18(2)26-17-32(36(33,34)24-10-7-19(3)8-11-24)27-12-9-23(31-29(26)27)16-25-20(4)15-28(35-14-13-30)22(6)21(25)5/h7-12,15,17-18H,14,16H2,1-6H3
InChIKeyZEGNYVYQILVGBL-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.12
Rot. Bonds7

About 2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile

2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile (PubChem CID 162696933) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile
PubChem CID162696933
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C)c3nc(Cc4c(C)cc(OCC#N)c(C)c4C)ccc32)cc1
InChIInChI=1S/C29H31N3O3S/c1-18(2)26-17-32(36(33,34)24-10-7-19(3)8-11-24)27-12-9-23(31-29(26)27)16-25-20(4)15-28(35-14-13-30)22(6)21(25)5/h7-12,15,17-18H,14,16H2,1-6H3
InChIKeyZEGNYVYQILVGBL-UHFFFAOYSA-N
XLogP6.12
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid
CID 155637463
[3,5-dimethyl-4-[[1-(2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl] trifluoromethanesulfonate
CID 162619609
ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate
CID 166698798
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde
CID 155268495
2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile
CID 157432602
2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile
CID 71659525
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630
5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405
(3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile
CID 10892690
N-[(2S)-2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
CID 125463928
N-[(2S)-2-[5-hydroxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
CID 125464001
2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile
CID 159163664

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile (CID 162696933) is 2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile is Cc1ccc(S(=O)(=O)n2cc(C(C)C)c3nc(Cc4c(C)cc(OCC#N)c(C)c4C)ccc32)cc1.
What is the InChIKey of 2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile?
The InChIKey is ZEGNYVYQILVGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-18(2)26-17-32(36(33,34)24-10-7-19(3)8-11-24)27-12-9-23(31-29(26)27)16-25-20(4)15-28(35-14-13-30)22(6)21(25)5/h7-12,15,17-18H,14,16H2,1-6H3.
What are the key properties of 2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile?
2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile has a molecular weight of 501.65 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 162696933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).