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

C15H15FN4OS — CID 134448372

IUPAC(E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile
SMILESCSNc1cc2[nH]c(C(=O)/C(C#N)=C/N(C)C)cc2cc1F
InChIInChI=1S/C15H15FN4OS/c1-20(2)8-10(7-17)15(21)14-5-9-4-11(16)13(19-22-3)6-12(9)18-14/h4-6,8,18-19H,1-3H3/b10-8+
InChIKeyMVMYVEGVXTVKNU-CSKARUKUSA-N
MW318.38 g/mol
LogP3.15
Rot. Bonds5

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

(E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile (PubChem CID 134448372) has the molecular formula C15H15FN4OS and a molecular weight of 318.38 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile
PubChem CID134448372
Molecular FormulaC15H15FN4OS
Molecular Weight318.38 g/mol
Exact Mass318.10
IUPAC Name(E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile
SMILESCSNc1cc2[nH]c(C(=O)/C(C#N)=C/N(C)C)cc2cc1F
InChIInChI=1S/C15H15FN4OS/c1-20(2)8-10(7-17)15(21)14-5-9-4-11(16)13(19-22-3)6-12(9)18-14/h4-6,8,18-19H,1-3H3/b10-8+
InChIKeyMVMYVEGVXTVKNU-CSKARUKUSA-N
XLogP3.15
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

CID 22925172
CID 22925172
CID 10352353
CID 10352353
CID 58125971
CID 58125971
CID 68004907
CID 68004907
CID 68004909
CID 68004909
CID 68005140
CID 68005140
CID 68005143
CID 68005143
CID 68005811
CID 68005811
CID 68005814
CID 68005814
CID 68170371
CID 68170371
CID 71024703
CID 71024703
CID 124148291
CID 124148291

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile (CID 134448372) is (E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile is CSNc1cc2[nH]c(C(=O)/C(C#N)=C/N(C)C)cc2cc1F.
What is the InChIKey of (E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile?
The InChIKey is MVMYVEGVXTVKNU-CSKARUKUSA-N. The full InChI is InChI=1S/C15H15FN4OS/c1-20(2)8-10(7-17)15(21)14-5-9-4-11(16)13(19-22-3)6-12(9)18-14/h4-6,8,18-19H,1-3H3/b10-8+.
What are the key properties of (E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile?
(E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile has a molecular weight of 318.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 134448372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).