(E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile

C16H17IN4OS — CID 134448689

IUPAC(E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile
SMILESCSNc1cc2c(cc1C)cc(C(=O)/C(C#N)=C/N(C)C)n2I
InChIInChI=1S/C16H17IN4OS/c1-10-5-11-6-15(16(22)12(8-18)9-20(2)3)21(17)14(11)7-13(10)19-23-4/h5-7,9,19H,1-4H3/b12-9+
InChIKeyNDZXVRKWOLCYGN-FMIVXFBMSA-N
MW440.31 g/mol
LogP3.99
Rot. Bonds5

About (E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile

(E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile (PubChem CID 134448689) has the molecular formula C16H17IN4OS and a molecular weight of 440.31 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile
PubChem CID134448689
Molecular FormulaC16H17IN4OS
Molecular Weight440.31 g/mol
Exact Mass440.02
IUPAC Name(E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile
SMILESCSNc1cc2c(cc1C)cc(C(=O)/C(C#N)=C/N(C)C)n2I
InChIInChI=1S/C16H17IN4OS/c1-10-5-11-6-15(16(22)12(8-18)9-20(2)3)21(17)14(11)7-13(10)19-23-4/h5-7,9,19H,1-4H3/b12-9+
InChIKeyNDZXVRKWOLCYGN-FMIVXFBMSA-N
XLogP3.99
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile
CID 134449680
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide
CID 134448374
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane
CID 145211765
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-morpholin-4-ylindol-1-yl] thiohypoiodite
CID 134448630
[6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite
CID 145211706
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite
CID 146258101
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
CID 146258124
[2-[(E)-2-cyanobut-2-enoyl]-1-iodosulfanyl-6-(methylsulfanylamino)indol-5-yl] hypofluorite
CID 145211285
(Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 135144289
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite
CID 134448417
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite
CID 134448460
3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
CID 54196567

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile (CID 134448689) is (E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile is CSNc1cc2c(cc1C)cc(C(=O)/C(C#N)=C/N(C)C)n2I.
What is the InChIKey of (E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile?
The InChIKey is NDZXVRKWOLCYGN-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H17IN4OS/c1-10-5-11-6-15(16(22)12(8-18)9-20(2)3)21(17)14(11)7-13(10)19-23-4/h5-7,9,19H,1-4H3/b12-9+.
What are the key properties of (E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile?
(E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile has a molecular weight of 440.31 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 134448689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).