ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate

C28H34F3IN4O4S3 — CID 176667470

IUPACethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate
SMILESC=C(C)C#N.CC.COc1cc(C)c2[nH]ccc2c1CN1Cc2ccc(C#N)cc2C1.CSI.O=S(=O)(OS)C(F)(F)F
InChIInChI=1S/C20H19N3O.C4H5N.C2H6.CHF3O3S2.CH3IS/c1-13-7-19(24-2)18(17-5-6-22-20(13)17)12-23-10-15-4-3-14(9-21)8-16(15)11-23;1-4(2)3-5;1-2;2-1(3,4)9(5,6)7-8;1-3-2/h3-8,22H,10-12H2,1-2H3;1H2,2H3;1-2H3;8H;1H3
InChIKeyZARYWGAGTSDLEF-UHFFFAOYSA-N
MW770.70 g/mol
LogP8.38
Rot. Bonds4

About ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate

ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate (PubChem CID 176667470) has the molecular formula C28H34F3IN4O4S3 and a molecular weight of 770.70 g/mol. Its IUPAC name is ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate.

Molecular Properties

Compound Nameethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate
PubChem CID176667470
Molecular FormulaC28H34F3IN4O4S3
Molecular Weight770.70 g/mol
Exact Mass770.07
IUPAC Nameethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate
SMILESC=C(C)C#N.CC.COc1cc(C)c2[nH]ccc2c1CN1Cc2ccc(C#N)cc2C1.CSI.O=S(=O)(OS)C(F)(F)F
InChIInChI=1S/C20H19N3O.C4H5N.C2H6.CHF3O3S2.CH3IS/c1-13-7-19(24-2)18(17-5-6-22-20(13)17)12-23-10-15-4-3-14(9-21)8-16(15)11-23;1-4(2)3-5;1-2;2-1(3,4)9(5,6)7-8;1-3-2/h3-8,22H,10-12H2,1-2H3;1H2,2H3;1-2H3;8H;1H3
InChIKeyZARYWGAGTSDLEF-UHFFFAOYSA-N
XLogP8.38
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.70
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate with MolForge

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Related Compounds

2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90011016
2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90010402
ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
CID 176667298
2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90010335
benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 166158520
3-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]propanenitrile
CID 170975574
5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate
CID 166460978
benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166461004
4-[[4-(3-fluoropropyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166460896
2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1H-indole-5-carbonitrile
CID 141393467
2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane
CID 171840343
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate
CID 166460944

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate?
The IUPAC name of ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate (CID 176667470) is ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate.
What is the SMILES notation for ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate?
The canonical SMILES for ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate is C=C(C)C#N.CC.COc1cc(C)c2[nH]ccc2c1CN1Cc2ccc(C#N)cc2C1.CSI.O=S(=O)(OS)C(F)(F)F.
What is the InChIKey of ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate?
The InChIKey is ZARYWGAGTSDLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O.C4H5N.C2H6.CHF3O3S2.CH3IS/c1-13-7-19(24-2)18(17-5-6-22-20(13)17)12-23-10-15-4-3-14(9-21)8-16(15)11-23;1-4(2)3-5;1-2;2-1(3,4)9(5,6)7-8;1-3-2/h3-8,22H,10-12H2,1-2H3;1H2,2H3;1-2H3;8H;1H3.
What are the key properties of ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate?
ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate has a molecular weight of 770.70 g/mol, XLogP of 8.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate is sourced from PubChem (CID 176667470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).