tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate

C18H24BrN3O2 — CID 163231177

IUPACtert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate
SMILESCn1ccc2c(Br)ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)22-11-9-21(10-12-22)15-6-5-14(19)13-7-8-20(4)16(13)15/h5-8H,9-12H2,1-4H3
InChIKeySXGHDOUQRVWVEB-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.00
Rot. Bonds1

About tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate

tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate (PubChem CID 163231177) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate
PubChem CID163231177
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Nametert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate
SMILESCn1ccc2c(Br)ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)22-11-9-21(10-12-22)15-6-5-14(19)13-7-8-20(4)16(13)15/h5-8H,9-12H2,1-4H3
InChIKeySXGHDOUQRVWVEB-UHFFFAOYSA-N
XLogP4.00
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid
CID 170350346
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate
CID 163231147
tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate
CID 167500669
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(1-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 145108987
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate (CID 163231177) is tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate is Cn1ccc2c(Br)ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate?
The InChIKey is SXGHDOUQRVWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)22-11-9-21(10-12-22)15-6-5-14(19)13-7-8-20(4)16(13)15/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate?
tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate is sourced from PubChem (CID 163231177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).