deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde

C68H58F3N7OS2 — CID 161087478

IUPACdeuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde
SMILESCC(SC1=Nc2cc3c(-c4ccncc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2C1)c1ccccc1.CC(SC1=Nc2cc3c(cc2C1)CN=C3c1ccncc1)c1ccccc1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C41H32N4S.C23H19N3S.C2HF3O.C2H6/c1-29(30-14-6-2-7-15-30)46-39-27-32-26-38-36(28-37(32)43-39)40(31-22-24-42-25-23-31)44-45(38)41(33-16-8-3-9-17-33,34-18-10-4-11-19-34)35-20-12-5-13-21-35;1-15(16-5-3-2-4-6-16)27-22-12-18-11-19-14-25-23(17-7-9-24-10-8-17)20(19)13-21(18)26-22;3-2(4,5)1-6;1-2/h2-26,28-29H,27H2,1H3;2-11,13,15H,12,14H2,1H3;1H;1-2H3/i;;;1D
InChIKeyUGSGVTSMPLXMIX-PBJKEDEQSA-N
MW1111.39 g/mol
LogP17.31
Rot. Bonds10

About deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde

deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde (PubChem CID 161087478) has the molecular formula C68H58F3N7OS2 and a molecular weight of 1111.39 g/mol. Its IUPAC name is deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Namedeuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde
PubChem CID161087478
Molecular FormulaC68H58F3N7OS2
Molecular Weight1111.39 g/mol
Exact Mass1110.42
IUPAC Namedeuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde
SMILESCC(SC1=Nc2cc3c(-c4ccncc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2C1)c1ccccc1.CC(SC1=Nc2cc3c(cc2C1)CN=C3c1ccncc1)c1ccccc1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C41H32N4S.C23H19N3S.C2HF3O.C2H6/c1-29(30-14-6-2-7-15-30)46-39-27-32-26-38-36(28-37(32)43-39)40(31-22-24-42-25-23-31)44-45(38)41(33-16-8-3-9-17-33,34-18-10-4-11-19-34)35-20-12-5-13-21-35;1-15(16-5-3-2-4-6-16)27-22-12-18-11-19-14-25-23(17-7-9-24-10-8-17)20(19)13-21(18)26-22;3-2(4,5)1-6;1-2/h2-26,28-29H,27H2,1H3;2-11,13,15H,12,14H2,1H3;1H;1-2H3/i;;;1D
InChIKeyUGSGVTSMPLXMIX-PBJKEDEQSA-N
XLogP17.31
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.39
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde?
The IUPAC name of deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde (CID 161087478) is deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde is CC(SC1=Nc2cc3c(-c4ccncc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2C1)c1ccccc1.CC(SC1=Nc2cc3c(cc2C1)CN=C3c1ccncc1)c1ccccc1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde?
The InChIKey is UGSGVTSMPLXMIX-PBJKEDEQSA-N. The full InChI is InChI=1S/C41H32N4S.C23H19N3S.C2HF3O.C2H6/c1-29(30-14-6-2-7-15-30)46-39-27-32-26-38-36(28-37(32)43-39)40(31-22-24-42-25-23-31)44-45(38)41(33-16-8-3-9-17-33,34-18-10-4-11-19-34)35-20-12-5-13-21-35;1-15(16-5-3-2-4-6-16)27-22-12-18-11-19-14-25-23(17-7-9-24-10-8-17)20(19)13-21(18)26-22;3-2(4,5)1-6;1-2/h2-26,28-29H,27H2,1H3;2-11,13,15H,12,14H2,1H3;1H;1-2H3/i;;;1D.
What are the key properties of deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde?
deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde has a molecular weight of 1111.39 g/mol, XLogP of 17.31, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161087478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).