acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde

C69H63N4O10PS2 — CID 159067115

IUPACacetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde
SMILESCC#N.CCOC(=O)/C=C/c1ccc2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)n2ccc3ccc(C=O)cc32)cc1.O=Cc1ccc2cc[nH]c2c1
InChIInChI=1S/C22H21O2P.C20H19NO4S.C16H13NO3S.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)11-7-16-6-8-17-12-13-21(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;1-2-3/h3-18H,2H2,1H3;4-14H,3H2,1-2H3;2-11H,1H3;1-6,10H;1H3/b;11-7+;;;
InChIKeyJZERXIZRVZYSTB-MLZKWYFPSA-N
MW1203.39 g/mol
LogP12.62
Rot. Bonds14

About acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde

acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde (PubChem CID 159067115) has the molecular formula C69H63N4O10PS2 and a molecular weight of 1203.39 g/mol. Its IUPAC name is acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde
PubChem CID159067115
Molecular FormulaC69H63N4O10PS2
Molecular Weight1203.39 g/mol
Exact Mass1202.37
IUPAC Nameacetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde
SMILESCC#N.CCOC(=O)/C=C/c1ccc2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)n2ccc3ccc(C=O)cc32)cc1.O=Cc1ccc2cc[nH]c2c1
InChIInChI=1S/C22H21O2P.C20H19NO4S.C16H13NO3S.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)11-7-16-6-8-17-12-13-21(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;1-2-3/h3-18H,2H2,1H3;4-14H,3H2,1-2H3;2-11H,1H3;1-6,10H;1H3/b;11-7+;;;
InChIKeyJZERXIZRVZYSTB-MLZKWYFPSA-N
XLogP12.62
TPSA204.46 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.39
LogP ≤ 512.62
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde with MolForge

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Related Compounds

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
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
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
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 2-(triphenyl-λ5-phosphanylidene)acetate;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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde (CID 159067115) is acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;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 2-(triphenyl-λ5-phosphanylidene)acetate;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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde is CC#N.CCOC(=O)/C=C/c1ccc2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde?
The InChIKey is JZERXIZRVZYSTB-MLZKWYFPSA-N. The full InChI is InChI=1S/C22H21O2P.C20H19NO4S.C16H13NO3S.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)11-7-16-6-8-17-12-13-21(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;1-2-3/h3-18H,2H2,1H3;4-14H,3H2,1-2H3;2-11H,1H3;1-6,10H;1H3/b;11-7+;;;.
What are the key properties of acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde?
acetonitrile;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde has a molecular weight of 1203.39 g/mol, XLogP of 12.62, 14 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 2-(triphenyl-λ5-phosphanylidene)acetate;1H-indole-6-carbaldehyde;1-(4-methylphenyl)sulfonylindole-6-carbaldehyde is sourced from PubChem (CID 159067115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).