benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate

C29H31N3O4S — CID 175364963

IUPACbenzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)n2cc(CN3CCN(CC(=O)OCc4ccccc4)CC3)c3ccccc32)cc1
InChIInChI=1S/C29H31N3O4S/c1-23-11-13-26(14-12-23)37(34,35)32-20-25(27-9-5-6-10-28(27)32)19-30-15-17-31(18-16-30)21-29(33)36-22-24-7-3-2-4-8-24/h2-14,20H,15-19,21-22H2,1H3
InChIKeyMKCJFRBPCBKNSE-UHFFFAOYSA-N
MW517.65 g/mol
LogP4.05
Rot. Bonds8

About benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate

benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate (PubChem CID 175364963) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate
PubChem CID175364963
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Namebenzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)n2cc(CN3CCN(CC(=O)OCc4ccccc4)CC3)c3ccccc32)cc1
InChIInChI=1S/C29H31N3O4S/c1-23-11-13-26(14-12-23)37(34,35)32-20-25(27-9-5-6-10-28(27)32)19-30-15-17-31(18-16-30)21-29(33)36-22-24-7-3-2-4-8-24/h2-14,20H,15-19,21-22H2,1H3
InChIKeyMKCJFRBPCBKNSE-UHFFFAOYSA-N
XLogP4.05
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
CID 175183696
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]pyrrolidin-3-ol
CID 22091407
1-(4-methoxyphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole
CID 66852331
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
3-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole
CID 66853251
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate
CID 139089639
1-(benzenesulfonyl)-3-benzylindole
CID 86142945
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate (CID 175364963) is benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate is Cc1ccc(S(=O)(=O)n2cc(CN3CCN(CC(=O)OCc4ccccc4)CC3)c3ccccc32)cc1.
What is the InChIKey of benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is MKCJFRBPCBKNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-23-11-13-26(14-12-23)37(34,35)32-20-25(27-9-5-6-10-28(27)32)19-30-15-17-31(18-16-30)21-29(33)36-22-24-7-3-2-4-8-24/h2-14,20H,15-19,21-22H2,1H3.
What are the key properties of benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate?
benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 517.65 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 175364963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).