tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate

C24H29NO4S — CID 102401002

IUPACtert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)c3c2ccc(C)c3/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29NO4S/c1-16-7-10-19(11-8-16)30(27,28)25-15-18(3)23-20(17(2)9-13-21(23)25)12-14-22(26)29-24(4,5)6/h7-14,18H,15H2,1-6H3/b14-12+/t18-/m0/s1
InChIKeyALGHLSSJAJOALN-SZEUEKNRSA-N
MW427.57 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate

tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate (PubChem CID 102401002) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate
PubChem CID102401002
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Nametert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)c3c2ccc(C)c3/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29NO4S/c1-16-7-10-19(11-8-16)30(27,28)25-15-18(3)23-20(17(2)9-13-21(23)25)12-14-22(26)29-24(4,5)6/h7-14,18H,15H2,1-6H3/b14-12+/t18-/m0/s1
InChIKeyALGHLSSJAJOALN-SZEUEKNRSA-N
XLogP4.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate with MolForge

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Related Compounds

(3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde
CID 170223842
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate
CID 25228754
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 25158165
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 25209754
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
CID 66646173
(3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane
CID 163750579
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid
CID 138393747
tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
CID 132517243

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate (CID 102401002) is tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate is Cc1ccc(S(=O)(=O)N2C[C@H](C)c3c2ccc(C)c3/C=C/C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate?
The InChIKey is ALGHLSSJAJOALN-SZEUEKNRSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-16-7-10-19(11-8-16)30(27,28)25-15-18(3)23-20(17(2)9-13-21(23)25)12-14-22(26)29-24(4,5)6/h7-14,18H,15H2,1-6H3/b14-12+/t18-/m0/s1.
What are the key properties of tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate?
tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate has a molecular weight of 427.57 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate is sourced from PubChem (CID 102401002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).