[3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid

C26H29BN2O4S — CID 155637463

IUPAC[3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C)c3nc(Cc4c(C)cc(B(O)O)cc4C)ccc32)cc1
InChIInChI=1S/C26H29BN2O4S/c1-16(2)24-15-29(34(32,33)22-9-6-17(3)7-10-22)25-11-8-21(28-26(24)25)14-23-18(4)12-20(27(30)31)13-19(23)5/h6-13,15-16,30-31H,14H2,1-5H3
InChIKeyQJHXRBRXJMNLJN-UHFFFAOYSA-N
MW476.41 g/mol
LogP3.59
Rot. Bonds6

About [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid

[3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid (PubChem CID 155637463) has the molecular formula C26H29BN2O4S and a molecular weight of 476.41 g/mol. Its IUPAC name is [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid
PubChem CID155637463
Molecular FormulaC26H29BN2O4S
Molecular Weight476.41 g/mol
Exact Mass476.19
IUPAC Name[3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C)c3nc(Cc4c(C)cc(B(O)O)cc4C)ccc32)cc1
InChIInChI=1S/C26H29BN2O4S/c1-16(2)24-15-29(34(32,33)22-9-6-17(3)7-10-22)25-11-8-21(28-26(24)25)14-23-18(4)12-20(27(30)31)13-19(23)5/h6-13,15-16,30-31H,14H2,1-5H3
InChIKeyQJHXRBRXJMNLJN-UHFFFAOYSA-N
XLogP3.59
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
[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
N-[(2S)-2-[5-hydroxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
CID 125464001
N-[(2S)-2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
CID 125463928
1-(4-methylphenyl)sulfonyl-3-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]indole
CID 66852552
1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69186511
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
1-(4-methylphenyl)sulfonyl-3-propylindol-5-ol
CID 59444295
5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid?
The IUPAC name of [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid (CID 155637463) is [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid is Cc1ccc(S(=O)(=O)n2cc(C(C)C)c3nc(Cc4c(C)cc(B(O)O)cc4C)ccc32)cc1.
What is the InChIKey of [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid?
The InChIKey is QJHXRBRXJMNLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BN2O4S/c1-16(2)24-15-29(34(32,33)22-9-6-17(3)7-10-22)25-11-8-21(28-26(24)25)14-23-18(4)12-20(27(30)31)13-19(23)5/h6-13,15-16,30-31H,14H2,1-5H3.
What are the key properties of [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid?
[3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid has a molecular weight of 476.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 155637463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).