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-λ5-phosphanylidene)acetate;1H-indole-5-carbaldehyde

C66H63N4O9PS — CID 158045198

IUPACacetonitrile;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-λ5-phosphanylidene)acetate;1H-indole-5-carbaldehyde
SMILESCC#N.CCOC(=O)/C=C/c1ccc2[nH]ccc2c1.CCOC(=O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C22H21O2P.C20H19NO4S.C13H13NO2.C9H7NO.C2H3N/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-25-20(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;1-2-3/h3-18H,2H2,1H3;4-14H,3H2,1-2H3;3-9,14H,2H2,1H3;1-6,10H;1H3/b;11-7+;6-4+;;
InChIKeyFIVBPNDSYJNMBP-MSRYQBFOSA-N
MW1119.29 g/mol
LogP12.36
Rot. Bonds14

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 2-(triphenyl-λ5-phosphanylidene)acetate;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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-5-carbaldehyde (PubChem CID 158045198) has the molecular formula C66H63N4O9PS and a molecular weight of 1119.29 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 2-(triphenyl-λ5-phosphanylidene)acetate;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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-5-carbaldehyde
PubChem CID158045198
Molecular FormulaC66H63N4O9PS
Molecular Weight1119.29 g/mol
Exact Mass1118.41
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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-5-carbaldehyde
SMILESCC#N.CCOC(=O)/C=C/c1ccc2[nH]ccc2c1.CCOC(=O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C22H21O2P.C20H19NO4S.C13H13NO2.C9H7NO.C2H3N/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-25-20(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;1-2-3/h3-18H,2H2,1H3;4-14H,3H2,1-2H3;3-9,14H,2H2,1H3;1-6,10H;1H3/b;11-7+;6-4+;;
InChIKeyFIVBPNDSYJNMBP-MSRYQBFOSA-N
XLogP12.36
TPSA190.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.29
LogP ≤ 512.36
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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-λ5-phosphanylidene)acetate;1H-indole-5-carbaldehyde with MolForge

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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 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
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-(1H-indol-5-yl)prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-5-carbaldehyde (CID 158045198) 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 2-(triphenyl-λ5-phosphanylidene)acetate;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 2-(triphenyl-λ5-phosphanylidene)acetate;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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-5-carbaldehyde is CC#N.CCOC(=O)/C=C/c1ccc2[nH]ccc2c1.CCOC(=O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-5-carbaldehyde?
The InChIKey is FIVBPNDSYJNMBP-MSRYQBFOSA-N. The full InChI is InChI=1S/C22H21O2P.C20H19NO4S.C13H13NO2.C9H7NO.C2H3N/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-25-20(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;1-2-3/h3-18H,2H2,1H3;4-14H,3H2,1-2H3;3-9,14H,2H2,1H3;1-6,10H;1H3/b;11-7+;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 2-(triphenyl-λ5-phosphanylidene)acetate;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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-5-carbaldehyde has a molecular weight of 1119.29 g/mol, XLogP of 12.36, 14 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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-5-carbaldehyde is sourced from PubChem (CID 158045198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).