acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde

C52H50N4O10S2 — CID 157395847

IUPACacetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde
SMILESC=CC(=O)OCC.CC#N.CCOC(=O)/C=C/c1ccc2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.Cc1ccc(S(=O)(=O)n2ccc3ccc(C=O)cc32)cc1.O=Cc1ccc2cc[nH]c2c1
InChIInChI=1S/C20H19NO4S.C16H13NO3S.C9H7NO.C5H8O2.C2H3N/c1-3-25-20(22)11-7-16-6-8-17-12-13-21(19(17)14-16)26(23,24)18-9-4-15(2)5-10-18;1-12-2-6-15(7-3-12)21(19,20)17-9-8-14-5-4-13(11-18)10-16(14)17;11-6-7-1-2-8-3-4-10-9(8)5-7;1-3-5(6)7-4-2;1-2-3/h4-14H,3H2,1-2H3;2-11H,1H3;1-6,10H;3H,1,4H2,2H3;1H3/b11-7+;;;;
InChIKeyBMOHAEGWWZICKP-UTUIWUMXSA-N
MW955.12 g/mol
LogP10.01
Rot. Bonds11

About acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde

acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde (PubChem CID 157395847) has the molecular formula C52H50N4O10S2 and a molecular weight of 955.12 g/mol. Its IUPAC name is acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde.

Molecular Properties

Compound Nameacetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde
PubChem CID157395847
Molecular FormulaC52H50N4O10S2
Molecular Weight955.12 g/mol
Exact Mass954.30
IUPAC Nameacetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde
SMILESC=CC(=O)OCC.CC#N.CCOC(=O)/C=C/c1ccc2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.Cc1ccc(S(=O)(=O)n2ccc3ccc(C=O)cc32)cc1.O=Cc1ccc2cc[nH]c2c1
InChIInChI=1S/C20H19NO4S.C16H13NO3S.C9H7NO.C5H8O2.C2H3N/c1-3-25-20(22)11-7-16-6-8-17-12-13-21(19(17)14-16)26(23,24)18-9-4-15(2)5-10-18;1-12-2-6-15(7-3-12)21(19,20)17-9-8-14-5-4-13(11-18)10-16(14)17;11-6-7-1-2-8-3-4-10-9(8)5-7;1-3-5(6)7-4-2;1-2-3/h4-14H,3H2,1-2H3;2-11H,1H3;1-6,10H;3H,1,4H2,2H3;1H3/b11-7+;;;;
InChIKeyBMOHAEGWWZICKP-UTUIWUMXSA-N
XLogP10.01
TPSA204.46 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.12
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indole-6-carbonyl)benzenesulfonamide
CID 66900230
4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde
CID 87402518
sodium;ethyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate;2-(1H-indol-4-yl)acetic acid;(1-methylindol-4-yl)methanol;2-[1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile;hydroxide
CID 157829080
acetonitrile;ethyl (E)-3-(1H-indol-5-yl)prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl 2-(triphenyl-lambda5-phosphanylidene)acetate;1H-indole-5-carbaldehyde
CID 158045198
acetonitrile;ethyl (E)-3-(1H-indol-5-yl)prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-5-carbaldehyde
CID 158570810
acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl 2-(triphenyl-lambda5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde
CID 159067115
4-[2-[[(1R)-2-(6-methyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide;4-[2-[[(1S)-2-(6-methyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide
CID 159327214
ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine
CID 159536558
ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate
CID 160793400
benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole
CID 161038400

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde?
The IUPAC name of acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde (CID 157395847) is acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde.
What is the SMILES notation for acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde?
The canonical SMILES for acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde is C=CC(=O)OCC.CC#N.CCOC(=O)/C=C/c1ccc2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.Cc1ccc(S(=O)(=O)n2ccc3ccc(C=O)cc32)cc1.O=Cc1ccc2cc[nH]c2c1.
What is the InChIKey of acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde?
The InChIKey is BMOHAEGWWZICKP-UTUIWUMXSA-N. The full InChI is InChI=1S/C20H19NO4S.C16H13NO3S.C9H7NO.C5H8O2.C2H3N/c1-3-25-20(22)11-7-16-6-8-17-12-13-21(19(17)14-16)26(23,24)18-9-4-15(2)5-10-18;1-12-2-6-15(7-3-12)21(19,20)17-9-8-14-5-4-13(11-18)10-16(14)17;11-6-7-1-2-8-3-4-10-9(8)5-7;1-3-5(6)7-4-2;1-2-3/h4-14H,3H2,1-2H3;2-11H,1H3;1-6,10H;3H,1,4H2,2H3;1H3/b11-7+;;;;.
What are the key properties of acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde?
acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde has a molecular weight of 955.12 g/mol, XLogP of 10.01, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl prop-2-enoate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde is sourced from PubChem (CID 157395847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).