tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate

C23H26BrN3O3S — CID 142195878

IUPACtert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2c(Br)cn3S(=O)c2ccccc2)CC1
InChIInChI=1S/C23H26BrN3O3S/c1-23(2,3)30-22(28)26-14-12-25(13-15-26)19-10-7-11-20-21(19)18(24)16-27(20)31(29)17-8-5-4-6-9-17/h4-11,16H,12-15H2,1-3H3
InChIKeyLQRIBNKCEXQKJE-UHFFFAOYSA-N
MW504.45 g/mol
LogP5.03
Rot. Bonds3

About tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate (PubChem CID 142195878) has the molecular formula C23H26BrN3O3S and a molecular weight of 504.45 g/mol. Its IUPAC name is tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate
PubChem CID142195878
Molecular FormulaC23H26BrN3O3S
Molecular Weight504.45 g/mol
Exact Mass503.09
IUPAC Nametert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2c(Br)cn3S(=O)c2ccccc2)CC1
InChIInChI=1S/C23H26BrN3O3S/c1-23(2,3)30-22(28)26-14-12-25(13-15-26)19-10-7-11-20-21(19)18(24)16-27(20)31(29)17-8-5-4-6-9-17/h4-11,16H,12-15H2,1-3H3
InChIKeyLQRIBNKCEXQKJE-UHFFFAOYSA-N
XLogP5.03
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 104933388
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3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
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tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
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tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate (CID 142195878) is tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2c(Br)cn3S(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate?
The InChIKey is LQRIBNKCEXQKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3S/c1-23(2,3)30-22(28)26-14-12-25(13-15-26)19-10-7-11-20-21(19)18(24)16-27(20)31(29)17-8-5-4-6-9-17/h4-11,16H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate has a molecular weight of 504.45 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(benzenesulfinyl)-3-bromoindol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142195878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).