tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate

C21H28BrN3O3 — CID 171663032

IUPACtert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate
SMILESCCn1c(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)cc2cccc(Br)c21
InChIInChI=1S/C21H28BrN3O3/c1-6-24-17(12-15-8-7-9-16(22)18(15)24)19(26)25-11-10-23(13-14(25)2)20(27)28-21(3,4)5/h7-9,12,14H,6,10-11,13H2,1-5H3/t14-/m1/s1
InChIKeyWTWTVTONWWJQAM-CQSZACIVSA-N
MW450.38 g/mol
LogP4.51
Rot. Bonds2

About tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate (PubChem CID 171663032) has the molecular formula C21H28BrN3O3 and a molecular weight of 450.38 g/mol. Its IUPAC name is tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate
PubChem CID171663032
Molecular FormulaC21H28BrN3O3
Molecular Weight450.38 g/mol
Exact Mass449.13
IUPAC Nametert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate
SMILESCCn1c(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)cc2cccc(Br)c21
InChIInChI=1S/C21H28BrN3O3/c1-6-24-17(12-15-8-7-9-16(22)18(15)24)19(26)25-11-10-23(13-14(25)2)20(27)28-21(3,4)5/h7-9,12,14H,6,10-11,13H2,1-5H3/t14-/m1/s1
InChIKeyWTWTVTONWWJQAM-CQSZACIVSA-N
XLogP4.51
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(7-bromo-1-ethylindole-2-carbonyl)-2-methylpiperazine-1-carboxylate
CID 171663027
tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate
CID 146318904
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
CID 171921528
tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate
CID 170995570
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole
CID 146318920
tert-butyl (3R)-4-[(2-bromo-6-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 171934484
tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate
CID 71163870
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 171396794
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate (CID 171663032) is tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate is CCn1c(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)cc2cccc(Br)c21.
What is the InChIKey of tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is WTWTVTONWWJQAM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28BrN3O3/c1-6-24-17(12-15-8-7-9-16(22)18(15)24)19(26)25-11-10-23(13-14(25)2)20(27)28-21(3,4)5/h7-9,12,14H,6,10-11,13H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 450.38 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171663032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).