2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde

C17H17NO3S — CID 10860017

IUPAC2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde
SMILESCC1(CC=O)CN(S(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C17H17NO3S/c1-17(11-12-19)13-18(16-10-6-5-9-15(16)17)22(20,21)14-7-3-2-4-8-14/h2-10,12H,11,13H2,1H3
InChIKeyZVBKPFAOKPGGBW-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.74
Rot. Bonds4

About 2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde

2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde (PubChem CID 10860017) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde
PubChem CID10860017
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde
SMILESCC1(CC=O)CN(S(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C17H17NO3S/c1-17(11-12-19)13-18(16-10-6-5-9-15(16)17)22(20,21)14-7-3-2-4-8-14/h2-10,12H,11,13H2,1H3
InChIKeyZVBKPFAOKPGGBW-UHFFFAOYSA-N
XLogP2.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde?
The IUPAC name of 2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde (CID 10860017) is 2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde is CC1(CC=O)CN(S(=O)(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde?
The InChIKey is ZVBKPFAOKPGGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-17(11-12-19)13-18(16-10-6-5-9-15(16)17)22(20,21)14-7-3-2-4-8-14/h2-10,12H,11,13H2,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde?
2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde has a molecular weight of 315.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-3-methyl-2H-indol-3-yl]acetaldehyde is sourced from PubChem (CID 10860017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).