tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate

C25H31N3O4S — CID 86618244

IUPACtert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate
SMILESCc1cc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H31N3O4S/c1-19-17-22-20(18-26-13-15-27(16-14-26)24(29)32-25(2,3)4)9-8-12-23(22)28(19)33(30,31)21-10-6-5-7-11-21/h5-12,17H,13-16,18H2,1-4H3
InChIKeySWRZWSRUPKTAPK-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 86618244) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID86618244
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Nametert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate
SMILESCc1cc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H31N3O4S/c1-19-17-22-20(18-26-13-15-27(16-14-26)24(29)32-25(2,3)4)9-8-12-23(22)28(19)33(30,31)21-10-6-5-7-11-21/h5-12,17H,13-16,18H2,1-4H3
InChIKeySWRZWSRUPKTAPK-UHFFFAOYSA-N
XLogP4.24
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate (CID 86618244) is tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate is Cc1cc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is SWRZWSRUPKTAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-19-17-22-20(18-26-13-15-27(16-14-26)24(29)32-25(2,3)4)9-8-12-23(22)28(19)33(30,31)21-10-6-5-7-11-21/h5-12,17H,13-16,18H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 86618244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).