N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride

C23H35ClN6O4S — CID 19921670

IUPACN-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride
SMILESCCS(=O)(=O)Nc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)C(C)C3)c2c1.Cl.O
InChIInChI=1S/C23H32N6O3S.ClH.H2O/c1-4-33(30,31)27-19-7-8-21-20(12-19)18(13-25-21)6-5-9-28-10-11-29(17(2)15-28)23-22(32-3)14-24-16-26-23;;/h7-8,12-14,16-17,25,27H,4-6,9-11,15H2,1-3H3;1H;1H2
InChIKeyMWPXDFLCFNYEBL-UHFFFAOYSA-N
MW527.09 g/mol
LogP2.47
Rot. Bonds9

About N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride

N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride (PubChem CID 19921670) has the molecular formula C23H35ClN6O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride
PubChem CID19921670
Molecular FormulaC23H35ClN6O4S
Molecular Weight527.09 g/mol
Exact Mass526.21
IUPAC NameN-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride
SMILESCCS(=O)(=O)Nc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)C(C)C3)c2c1.Cl.O
InChIInChI=1S/C23H32N6O3S.ClH.H2O/c1-4-33(30,31)27-19-7-8-21-20(12-19)18(13-25-21)6-5-9-28-10-11-29(17(2)15-28)23-22(32-3)14-24-16-26-23;;/h7-8,12-14,16-17,25,27H,4-6,9-11,15H2,1-3H3;1H;1H2
InChIKeyMWPXDFLCFNYEBL-UHFFFAOYSA-N
XLogP2.47
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.09
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride?
The IUPAC name of N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride (CID 19921670) is N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride.
What is the SMILES notation for N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride?
The canonical SMILES for N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride is CCS(=O)(=O)Nc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)C(C)C3)c2c1.Cl.O.
What is the InChIKey of N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride?
The InChIKey is MWPXDFLCFNYEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S.ClH.H2O/c1-4-33(30,31)27-19-7-8-21-20(12-19)18(13-25-21)6-5-9-28-10-11-29(17(2)15-28)23-22(32-3)14-24-16-26-23;;/h7-8,12-14,16-17,25,27H,4-6,9-11,15H2,1-3H3;1H;1H2.
What are the key properties of N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride?
N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride has a molecular weight of 527.09 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride is sourced from PubChem (CID 19921670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).