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

C49H50N4O9S — CID 158570810

IUPACacetonitrile;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
SMILESC=CC(=O)OCC.CC#N.CCOC(=O)/C=C/c1ccc2[nH]ccc2c1.CCOC(=O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.O=Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C20H19NO4S.C13H13NO2.C9H7NO.C5H8O2.C2H3N/c1-3-25-20(22)11-7-16-6-10-19-17(14-16)12-13-21(19)26(23,24)18-8-4-15(2)5-9-18;1-2-16-13(15)6-4-10-3-5-12-11(9-10)7-8-14-12;11-6-7-1-2-9-8(5-7)3-4-10-9;1-3-5(6)7-4-2;1-2-3/h4-14H,3H2,1-2H3;3-9,14H,2H2,1H3;1-6,10H;3H,1,4H2,2H3;1H3/b11-7+;6-4+;;;
InChIKeyHSBBCVRLYSVSFV-QHWVXUTPSA-N
MW871.02 g/mol
LogP9.75
Rot. Bonds11

About 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

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 (PubChem CID 158570810) has the molecular formula C49H50N4O9S and a molecular weight of 871.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetonitrile;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
PubChem CID158570810
Molecular FormulaC49H50N4O9S
Molecular Weight871.02 g/mol
Exact Mass870.33
IUPAC Nameacetonitrile;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
SMILESC=CC(=O)OCC.CC#N.CCOC(=O)/C=C/c1ccc2[nH]ccc2c1.CCOC(=O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.O=Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C20H19NO4S.C13H13NO2.C9H7NO.C5H8O2.C2H3N/c1-3-25-20(22)11-7-16-6-10-19-17(14-16)12-13-21(19)26(23,24)18-8-4-15(2)5-9-18;1-2-16-13(15)6-4-10-3-5-12-11(9-10)7-8-14-12;11-6-7-1-2-9-8(5-7)3-4-10-9;1-3-5(6)7-4-2;1-2-3/h4-14H,3H2,1-2H3;3-9,14H,2H2,1H3;1-6,10H;3H,1,4H2,2H3;1H3/b11-7+;6-4+;;;
InChIKeyHSBBCVRLYSVSFV-QHWVXUTPSA-N
XLogP9.75
TPSA190.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.02
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylindol-5-yl]benzaldehyde
CID 87402518
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
1-(benzenesulfonyl)indole-5-carbaldehyde;1H-indole-5-carbaldehyde
CID 157604859
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
1-(benzenesulfonyl)indole-5-carbaldehyde;2-[1-(benzenesulfonyl)indol-5-yl]-2-phenylethanol;[2-[1-(benzenesulfonyl)indol-5-yl]-2-phenylethoxy]-tert-butyl-dimethylsilane;1H-indole-5-carbaldehyde;methyl 3-[1-(benzenesulfonyl)indol-5-yl]-3-phenylpropanoate;methyl (E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoate
CID 158691790
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
benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole
CID 161038400
3,3-bis(5-methyl-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindol-2-one
CID 42643581

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCC.CC#N.CCOC(=O)/C=C/c1ccc2[nH]ccc2c1.CCOC(=O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.O=Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 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?
The InChIKey is HSBBCVRLYSVSFV-QHWVXUTPSA-N. The full InChI is InChI=1S/C20H19NO4S.C13H13NO2.C9H7NO.C5H8O2.C2H3N/c1-3-25-20(22)11-7-16-6-10-19-17(14-16)12-13-21(19)26(23,24)18-8-4-15(2)5-9-18;1-2-16-13(15)6-4-10-3-5-12-11(9-10)7-8-14-12;11-6-7-1-2-9-8(5-7)3-4-10-9;1-3-5(6)7-4-2;1-2-3/h4-14H,3H2,1-2H3;3-9,14H,2H2,1H3;1-6,10H;3H,1,4H2,2H3;1H3/b11-7+;6-4+;;;.
What are the key properties of 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?
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 has a molecular weight of 871.02 g/mol, XLogP of 9.75, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158570810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).