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

C24H37ClN6O4S — CID 67834529

IUPACN-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride
SMILESCCS(=O)(=O)CNc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)C(C)C3)c2c1.Cl.O
InChIInChI=1S/C24H34N6O3S.ClH.H2O/c1-4-34(31,32)17-28-20-7-8-22-21(12-20)19(13-26-22)6-5-9-29-10-11-30(18(2)15-29)24-23(33-3)14-25-16-27-24;;/h7-8,12-14,16,18,26,28H,4-6,9-11,15,17H2,1-3H3;1H;1H2
InChIKeyFWBLKDHSVHAOOF-UHFFFAOYSA-N
MW541.12 g/mol
LogP2.51
Rot. Bonds10

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

N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride (PubChem CID 67834529) has the molecular formula C24H37ClN6O4S and a molecular weight of 541.12 g/mol. Its IUPAC name is N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride.

Molecular Properties

Compound NameN-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride
PubChem CID67834529
Molecular FormulaC24H37ClN6O4S
Molecular Weight541.12 g/mol
Exact Mass540.23
IUPAC NameN-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride
SMILESCCS(=O)(=O)CNc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)C(C)C3)c2c1.Cl.O
InChIInChI=1S/C24H34N6O3S.ClH.H2O/c1-4-34(31,32)17-28-20-7-8-22-21(12-20)19(13-26-22)6-5-9-29-10-11-30(18(2)15-29)24-23(33-3)14-25-16-27-24;;/h7-8,12-14,16,18,26,28H,4-6,9-11,15,17H2,1-3H3;1H;1H2
InChIKeyFWBLKDHSVHAOOF-UHFFFAOYSA-N
XLogP2.51
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.12
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride
CID 19921670
3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 19090007
3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole
CID 15288327
methyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate
CID 15288323
3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole
CID 19962039
3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-ol
CID 15288320
4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride
CID 19081475
3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 54374423
3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione
CID 22405718
1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]pyrrolidin-2-one
CID 15288311
N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide
CID 69097935
3-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 90468782

Frequently Asked Questions

What is the IUPAC name of N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride?
The IUPAC name of N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride (CID 67834529) is N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride.
What is the SMILES notation for N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride?
The canonical SMILES for N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride is CCS(=O)(=O)CNc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)C(C)C3)c2c1.Cl.O.
What is the InChIKey of N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride?
The InChIKey is FWBLKDHSVHAOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3S.ClH.H2O/c1-4-34(31,32)17-28-20-7-8-22-21(12-20)19(13-26-22)6-5-9-29-10-11-30(18(2)15-29)24-23(33-3)14-25-16-27-24;;/h7-8,12-14,16,18,26,28H,4-6,9-11,15,17H2,1-3H3;1H;1H2.
What are the key properties of N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride?
N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride has a molecular weight of 541.12 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride is sourced from PubChem (CID 67834529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).