2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal

C17H17NO3S — CID 174519680

IUPAC2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal
SMILESCC(C=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO3S/c1-13(12-19)14-7-8-17-15(11-14)9-10-18(17)22(20,21)16-5-3-2-4-6-16/h2-8,11-13H,9-10H2,1H3
InChIKeyALETXCGSPIBGIB-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.74
Rot. Bonds4

About 2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal

2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal (PubChem CID 174519680) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal
PubChem CID174519680
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal
SMILESCC(C=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO3S/c1-13(12-19)14-7-8-17-15(11-14)9-10-18(17)22(20,21)16-5-3-2-4-6-16/h2-8,11-13H,9-10H2,1H3
InChIKeyALETXCGSPIBGIB-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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Related Compounds

1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
1-(benzenesulfonyl)-2,3-dihydroindol-5-amine
CID 16642564
1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)-2,3-dihydroindole
CID 155552356
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]ethanamine
CID 43106392
trans-(1R,2S)-2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-(1-phenylethyl)cyclopropan-1-amine
CID 138734639
trans-(1R,2S)-2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropan-1-amine
CID 137422519
(Z)-3-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-hydroxyprop-2-enamide
CID 167108218
1-(benzenesulfonyl)-N-cyclopropyl-N-phenyl-2,3-dihydroindol-5-amine
CID 175252645
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201
1-(benzenesulfonyl)-2,3-dihydropyrrolo[3,2-c]pyridine
CID 86768717
1-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-2,3-dihydroindole
CID 155566888
1-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole
CID 6462869

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal?
The IUPAC name of 2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal (CID 174519680) is 2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal?
The canonical SMILES for 2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal is CC(C=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal?
The InChIKey is ALETXCGSPIBGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-13(12-19)14-7-8-17-15(11-14)9-10-18(17)22(20,21)16-5-3-2-4-6-16/h2-8,11-13H,9-10H2,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal?
2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal 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)-2,3-dihydroindol-5-yl]propanal is sourced from PubChem (CID 174519680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).