N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide

C17H20N4O3S — CID 134448374

IUPACN-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide
SMILESCc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(C)c2cc1NS(C)(=O)=O
InChIInChI=1S/C17H20N4O3S/c1-11-6-12-7-16(17(22)13(9-18)10-20(2)3)21(4)15(12)8-14(11)19-25(5,23)24/h6-8,10,19H,1-5H3/b13-10+
InChIKeyMDECECAYKZRQBU-JLHYYAGUSA-N
MW360.44 g/mol
LogP2.01
Rot. Bonds5

About N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide

N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide (PubChem CID 134448374) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide
PubChem CID134448374
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide
SMILESCc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(C)c2cc1NS(C)(=O)=O
InChIInChI=1S/C17H20N4O3S/c1-11-6-12-7-16(17(22)13(9-18)10-20(2)3)21(4)15(12)8-14(11)19-25(5,23)24/h6-8,10,19H,1-5H3/b13-10+
InChIKeyMDECECAYKZRQBU-JLHYYAGUSA-N
XLogP2.01
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide?
The IUPAC name of N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide (CID 134448374) is N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide?
The canonical SMILES for N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide is Cc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(C)c2cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide?
The InChIKey is MDECECAYKZRQBU-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-6-12-7-16(17(22)13(9-18)10-20(2)3)21(4)15(12)8-14(11)19-25(5,23)24/h6-8,10,19H,1-5H3/b13-10+.
What are the key properties of N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide?
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide has a molecular weight of 360.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide is sourced from PubChem (CID 134448374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).