(3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde

C19H21NO3S — CID 170223842

IUPAC(3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde
SMILESCC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)c(C=O)c21
InChIInChI=1S/C19H21NO3S/c1-4-15-11-20(18-10-7-14(3)17(12-21)19(15)18)24(22,23)16-8-5-13(2)6-9-16/h5-10,12,15H,4,11H2,1-3H3/t15-/m0/s1
InChIKeyOAURADQIJAUTRL-HNNXBMFYSA-N
MW343.45 g/mol
LogP3.82
Rot. Bonds4

About (3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde

(3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde (PubChem CID 170223842) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde
PubChem CID170223842
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde
SMILESCC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)c(C=O)c21
InChIInChI=1S/C19H21NO3S/c1-4-15-11-20(18-10-7-14(3)17(12-21)19(15)18)24(22,23)16-8-5-13(2)6-9-16/h5-10,12,15H,4,11H2,1-3H3/t15-/m0/s1
InChIKeyOAURADQIJAUTRL-HNNXBMFYSA-N
XLogP3.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.82
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

tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate
CID 102401002
3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 164898133
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one
CID 14422762
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 86748669
5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 11013053
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde
CID 102335687
3-azido-5-ethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 175207178
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 96538065
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde?
The IUPAC name of (3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde (CID 170223842) is (3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde.
What is the SMILES notation for (3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde?
The canonical SMILES for (3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde is CC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)c(C=O)c21.
What is the InChIKey of (3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde?
The InChIKey is OAURADQIJAUTRL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-4-15-11-20(18-10-7-14(3)17(12-21)19(15)18)24(22,23)16-8-5-13(2)6-9-16/h5-10,12,15H,4,11H2,1-3H3/t15-/m0/s1.
What are the key properties of (3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde?
(3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde has a molecular weight of 343.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde is sourced from PubChem (CID 170223842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).