1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde

C18H18N2O3S — CID 155268495

IUPAC1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C)c3cc(C=O)ncc32)cc1
InChIInChI=1S/C18H18N2O3S/c1-12(2)17-10-20(18-9-19-14(11-21)8-16(17)18)24(22,23)15-6-4-13(3)5-7-15/h4-12H,1-3H3
InChIKeyUKCGNQVQANDIEC-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.52
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde

1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde (PubChem CID 155268495) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde
PubChem CID155268495
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C)c3cc(C=O)ncc32)cc1
InChIInChI=1S/C18H18N2O3S/c1-12(2)17-10-20(18-9-19-14(11-21)8-16(17)18)24(22,23)15-6-4-13(3)5-7-15/h4-12H,1-3H3
InChIKeyUKCGNQVQANDIEC-UHFFFAOYSA-N
XLogP3.52
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-dimethylphosphoryl-4-[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]aniline
CID 159934928
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630
1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one
CID 161088350
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
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde
CID 125483195
6-bromo-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 123815720
5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde
CID 87726153
N-[(2S)-2-[5-hydroxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
CID 125464001
[3,5-dimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]boronic acid
CID 155637463
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde (CID 155268495) is 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde is Cc1ccc(S(=O)(=O)n2cc(C(C)C)c3cc(C=O)ncc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde?
The InChIKey is UKCGNQVQANDIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12(2)17-10-20(18-9-19-14(11-21)8-16(17)18)24(22,23)15-6-4-13(3)5-7-15/h4-12H,1-3H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde?
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde has a molecular weight of 342.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde is sourced from PubChem (CID 155268495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).