[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite

C19H21IN4O2S — CID 134448630

IUPAC[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite
SMILESCc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c2cc1N1CCOCC1
InChIInChI=1S/C19H21IN4O2S/c1-13-8-14-9-18(19(25)15(11-21)12-22(2)3)24(27-20)17(14)10-16(13)23-4-6-26-7-5-23/h8-10,12H,4-7H2,1-3H3/b15-12+
InChIKeyQPZOXRSTOBMFKR-NTCAYCPXSA-N
MW496.37 g/mol
LogP3.78
Rot. Bonds5

About [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite

[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite (PubChem CID 134448630) has the molecular formula C19H21IN4O2S and a molecular weight of 496.37 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite
PubChem CID134448630
Molecular FormulaC19H21IN4O2S
Molecular Weight496.37 g/mol
Exact Mass496.04
IUPAC Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite
SMILESCc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c2cc1N1CCOCC1
InChIInChI=1S/C19H21IN4O2S/c1-13-8-14-9-18(19(25)15(11-21)12-22(2)3)24(27-20)17(14)10-16(13)23-4-6-26-7-5-23/h8-10,12H,4-7H2,1-3H3/b15-12+
InChIKeyQPZOXRSTOBMFKR-NTCAYCPXSA-N
XLogP3.78
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite?
The IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite (CID 134448630) is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite?
The canonical SMILES for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite is Cc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c2cc1N1CCOCC1.
What is the InChIKey of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite?
The InChIKey is QPZOXRSTOBMFKR-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H21IN4O2S/c1-13-8-14-9-18(19(25)15(11-21)12-22(2)3)24(27-20)17(14)10-16(13)23-4-6-26-7-5-23/h8-10,12H,4-7H2,1-3H3/b15-12+.
What are the key properties of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite?
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite has a molecular weight of 496.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite is sourced from PubChem (CID 134448630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).