[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite

C23H30FIN4OS — CID 134448755

IUPAC[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite
SMILESCCC(CCN(C)C(C)C)c1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c2cc1F
InChIInChI=1S/C23H30FIN4OS/c1-7-16(8-9-28(6)15(2)3)19-10-17-11-22(23(30)18(13-26)14-27(4)5)29(31-25)21(17)12-20(19)24/h10-12,14-16H,7-9H2,1-6H3/b18-14+
InChIKeyRMUVTWMEVULVPE-NBVRZTHBSA-N
MW556.49 g/mol
LogP6.00
Rot. Bonds10

About [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite

[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite (PubChem CID 134448755) has the molecular formula C23H30FIN4OS and a molecular weight of 556.49 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite
PubChem CID134448755
Molecular FormulaC23H30FIN4OS
Molecular Weight556.49 g/mol
Exact Mass556.12
IUPAC Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite
SMILESCCC(CCN(C)C(C)C)c1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c2cc1F
InChIInChI=1S/C23H30FIN4OS/c1-7-16(8-9-28(6)15(2)3)19-10-17-11-22(23(30)18(13-26)14-27(4)5)29(31-25)21(17)12-20(19)24/h10-12,14-16H,7-9H2,1-6H3/b18-14+
InChIKeyRMUVTWMEVULVPE-NBVRZTHBSA-N
XLogP6.00
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite?
The IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite (CID 134448755) is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite?
The canonical SMILES for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite is CCC(CCN(C)C(C)C)c1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c2cc1F.
What is the InChIKey of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite?
The InChIKey is RMUVTWMEVULVPE-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H30FIN4OS/c1-7-16(8-9-28(6)15(2)3)19-10-17-11-22(23(30)18(13-26)14-27(4)5)29(31-25)21(17)12-20(19)24/h10-12,14-16H,7-9H2,1-6H3/b18-14+.
What are the key properties of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite?
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite has a molecular weight of 556.49 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite is sourced from PubChem (CID 134448755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).