methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate

C21H23NO4S — CID 11501904

IUPACmethyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate
SMILESC=C1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C1CCCC(=O)OC
InChIInChI=1S/C21H23NO4S/c1-15-11-13-17(14-12-15)27(24,25)22-19(9-6-10-21(23)26-3)16(2)18-7-4-5-8-20(18)22/h4-5,7-8,11-14,19H,2,6,9-10H2,1,3H3
InChIKeyHPDCVLRFAGIHRX-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.93
Rot. Bonds6

About methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate

methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate (PubChem CID 11501904) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate
PubChem CID11501904
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Namemethyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate
SMILESC=C1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C1CCCC(=O)OC
InChIInChI=1S/C21H23NO4S/c1-15-11-13-17(14-12-15)27(24,25)22-19(9-6-10-21(23)26-3)16(2)18-7-4-5-8-20(18)22/h4-5,7-8,11-14,19H,2,6,9-10H2,1,3H3
InChIKeyHPDCVLRFAGIHRX-UHFFFAOYSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate with MolForge

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Related Compounds

methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 102042184
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate
CID 102042186
(2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole
CID 44603671
methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate
CID 132552350
ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate
CID 139199800
1-[6-(4-methylphenyl)sulfonyl-5H-benzo[h][1,6]naphthyridin-5-yl]propan-2-one
CID 122399507
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate
CID 139185272
methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate
CID 594753
4-[(6-ethyl-9-methyl-6H-phenanthridin-5-yl)sulfonyl]phenol
CID 11740455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate?
The IUPAC name of methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate (CID 11501904) is methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate?
The canonical SMILES for methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate is C=C1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C1CCCC(=O)OC.
What is the InChIKey of methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate?
The InChIKey is HPDCVLRFAGIHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-15-11-13-17(14-12-15)27(24,25)22-19(9-6-10-21(23)26-3)16(2)18-7-4-5-8-20(18)22/h4-5,7-8,11-14,19H,2,6,9-10H2,1,3H3.
What are the key properties of methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate?
methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate has a molecular weight of 385.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate is sourced from PubChem (CID 11501904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).