N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide

C29H36N6O3S — CID 69097935

IUPACN-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide
SMILESCOc1cncnc1N1CCN(CCCc2c[nH]c3ccc(C(Cc4ccccc4)NS(C)(=O)=O)cc23)CC1
InChIInChI=1S/C29H36N6O3S/c1-38-28-20-30-21-32-29(28)35-15-13-34(14-16-35)12-6-9-24-19-31-26-11-10-23(18-25(24)26)27(33-39(2,36)37)17-22-7-4-3-5-8-22/h3-5,7-8,10-11,18-21,27,31,33H,6,9,12-17H2,1-2H3
InChIKeyIWRZGXJWWSCYER-UHFFFAOYSA-N
MW548.71 g/mol
LogP3.55
Rot. Bonds11

About N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide

N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide (PubChem CID 69097935) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide
PubChem CID69097935
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC NameN-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide
SMILESCOc1cncnc1N1CCN(CCCc2c[nH]c3ccc(C(Cc4ccccc4)NS(C)(=O)=O)cc23)CC1
InChIInChI=1S/C29H36N6O3S/c1-38-28-20-30-21-32-29(28)35-15-13-34(14-16-35)12-6-9-24-19-31-26-11-10-23(18-25(24)26)27(33-39(2,36)37)17-22-7-4-3-5-8-22/h3-5,7-8,10-11,18-21,27,31,33H,6,9,12-17H2,1-2H3
InChIKeyIWRZGXJWWSCYER-UHFFFAOYSA-N
XLogP3.55
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-ol
CID 15288320
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-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 54374423
1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]pyrrolidin-2-one
CID 15288311
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
3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole
CID 15288327
N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride
CID 19921670
N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride
CID 67834529
3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 19090007
3-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 90468782
3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid
CID 67759124

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide?
The IUPAC name of N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide (CID 69097935) is N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide.
What is the SMILES notation for N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide?
The canonical SMILES for N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide is COc1cncnc1N1CCN(CCCc2c[nH]c3ccc(C(Cc4ccccc4)NS(C)(=O)=O)cc23)CC1.
What is the InChIKey of N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide?
The InChIKey is IWRZGXJWWSCYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-38-28-20-30-21-32-29(28)35-15-13-34(14-16-35)12-6-9-24-19-31-26-11-10-23(18-25(24)26)27(33-39(2,36)37)17-22-7-4-3-5-8-22/h3-5,7-8,10-11,18-21,27,31,33H,6,9,12-17H2,1-2H3.
What are the key properties of N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide?
N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide has a molecular weight of 548.71 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide is sourced from PubChem (CID 69097935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).