2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate

C19H19NO4S — CID 88500596

IUPAC2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2c(C)c(C=O)c3ccccc32)cc1
InChIInChI=1S/C19H19NO4S/c1-14-7-9-16(10-8-14)25(22,23)24-12-11-20-15(2)18(13-21)17-5-3-4-6-19(17)20/h3-10,13H,11-12H2,1-2H3
InChIKeyVVEMBNGQROTGQB-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.48
Rot. Bonds6

About 2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate

2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 88500596) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate
PubChem CID88500596
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2c(C)c(C=O)c3ccccc32)cc1
InChIInChI=1S/C19H19NO4S/c1-14-7-9-16(10-8-14)25(22,23)24-12-11-20-15(2)18(13-21)17-5-3-4-6-19(17)20/h3-10,13H,11-12H2,1-2H3
InChIKeyVVEMBNGQROTGQB-UHFFFAOYSA-N
XLogP3.48
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypropyl)-2-methylindole-3-carbaldehyde
CID 59177546
2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate
CID 126664188
1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde
CID 2197795
3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
CID 19979348
1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde
CID 53277875
2-(3-formyl-2-methylindol-1-yl)acetate
CID 5175467
2-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]indole-3-carbaldehyde
CID 150305431
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate
CID 176898922
2-diphenylphosphanylethyl 4-methylbenzenesulfonate
CID 174426962
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213

Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate (CID 88500596) is 2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCn2c(C)c(C=O)c3ccccc32)cc1.
What is the InChIKey of 2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is VVEMBNGQROTGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-14-7-9-16(10-8-14)25(22,23)24-12-11-20-15(2)18(13-21)17-5-3-4-6-19(17)20/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate?
2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 357.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88500596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).