[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

C23H24N6O4S — CID 16575542

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCN(C)c1nc(N)nc(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)n1
InChIInChI=1S/C23H24N6O4S/c1-28(2)23-26-20(25-22(24)27-23)15-33-21(30)12-9-16-7-10-18(11-8-16)34(31,32)29-14-13-17-5-3-4-6-19(17)29/h3-12H,13-15H2,1-2H3,(H2,24,25,26,27)/b12-9+
InChIKeyRCJQMOHUANGLDS-FMIVXFBMSA-N
MW480.55 g/mol
LogP2.03
Rot. Bonds7

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 16575542) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID16575542
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCN(C)c1nc(N)nc(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)n1
InChIInChI=1S/C23H24N6O4S/c1-28(2)23-26-20(25-22(24)27-23)15-33-21(30)12-9-16-7-10-18(11-8-16)34(31,32)29-14-13-17-5-3-4-6-19(17)29/h3-12H,13-15H2,1-2H3,(H2,24,25,26,27)/b12-9+
InChIKeyRCJQMOHUANGLDS-FMIVXFBMSA-N
XLogP2.03
TPSA131.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (CID 16575542) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is CN(C)c1nc(N)nc(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)n1.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is RCJQMOHUANGLDS-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-28(2)23-26-20(25-22(24)27-23)15-33-21(30)12-9-16-7-10-18(11-8-16)34(31,32)29-14-13-17-5-3-4-6-19(17)29/h3-12H,13-15H2,1-2H3,(H2,24,25,26,27)/b12-9+.
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 480.55 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 16575542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).