phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate

C42H41N4O2S2+ — CID 89202373

IUPACphenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate
SMILESC/N=C(\C=C\c1c(C)n(CCSSCCn2c(C)c(/C=C/c3oc4ccccc4[n+]3C)c3ccccc32)c2ccccc12)Oc1ccccc1
InChIInChI=1S/C42H41N4O2S2/c1-30-33(22-24-41(43-3)47-32-14-6-5-7-15-32)35-16-8-10-18-37(35)45(30)26-28-49-50-29-27-46-31(2)34(36-17-9-11-19-38(36)46)23-25-42-44(4)39-20-12-13-21-40(39)48-42/h5-25H,26-29H2,1-4H3/q+1/b24-22+,43-41+
InChIKeyCYUSMAZJUOMESW-GPOOZHQZSA-N
MW697.95 g/mol
LogP10.16
Rot. Bonds12

About phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate

phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate (PubChem CID 89202373) has the molecular formula C42H41N4O2S2+ and a molecular weight of 697.95 g/mol. Its IUPAC name is phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate.

Molecular Properties

Compound Namephenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate
PubChem CID89202373
Molecular FormulaC42H41N4O2S2+
Molecular Weight697.95 g/mol
Exact Mass697.27
IUPAC Namephenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate
SMILESC/N=C(\C=C\c1c(C)n(CCSSCCn2c(C)c(/C=C/c3oc4ccccc4[n+]3C)c3ccccc32)c2ccccc12)Oc1ccccc1
InChIInChI=1S/C42H41N4O2S2/c1-30-33(22-24-41(43-3)47-32-14-6-5-7-15-32)35-16-8-10-18-37(35)45(30)26-28-49-50-29-27-46-31(2)34(36-17-9-11-19-38(36)46)23-25-42-44(4)39-20-12-13-21-40(39)48-42/h5-25H,26-29H2,1-4H3/q+1/b24-22+,43-41+
InChIKeyCYUSMAZJUOMESW-GPOOZHQZSA-N
XLogP10.16
TPSA48.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.95
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate?
The IUPAC name of phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate (CID 89202373) is phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate.
What is the SMILES notation for phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate?
The canonical SMILES for phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate is C/N=C(\C=C\c1c(C)n(CCSSCCn2c(C)c(/C=C/c3oc4ccccc4[n+]3C)c3ccccc32)c2ccccc12)Oc1ccccc1.
What is the InChIKey of phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate?
The InChIKey is CYUSMAZJUOMESW-GPOOZHQZSA-N. The full InChI is InChI=1S/C42H41N4O2S2/c1-30-33(22-24-41(43-3)47-32-14-6-5-7-15-32)35-16-8-10-18-37(35)45(30)26-28-49-50-29-27-46-31(2)34(36-17-9-11-19-38(36)46)23-25-42-44(4)39-20-12-13-21-40(39)48-42/h5-25H,26-29H2,1-4H3/q+1/b24-22+,43-41+.
What are the key properties of phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate?
phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate has a molecular weight of 697.95 g/mol, XLogP of 10.16, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-N-methyl-3-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]prop-2-enimidate is sourced from PubChem (CID 89202373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).