tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate

C19H24BrN3O3 — CID 172654534

IUPACtert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)c2c[nH]c3ccc(Br)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrN3O3/c1-12-11-22(7-8-23(12)18(25)26-19(2,3)4)17(24)15-10-21-16-6-5-13(20)9-14(15)16/h5-6,9-10,12,21H,7-8,11H2,1-4H3
InChIKeySXEHANBHRXYFFB-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.01
Rot. Bonds1

About tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate (PubChem CID 172654534) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate
PubChem CID172654534
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Nametert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)c2c[nH]c3ccc(Br)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrN3O3/c1-12-11-22(7-8-23(12)18(25)26-19(2,3)4)17(24)15-10-21-16-6-5-13(20)9-14(15)16/h5-6,9-10,12,21H,7-8,11H2,1-4H3
InChIKeySXEHANBHRXYFFB-UHFFFAOYSA-N
XLogP4.01
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218
tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663316
tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663318
tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate
CID 97176950
tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 86331566
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 170918959
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 176513331
tert-butyl 4-(4-bromo-1,3-thiazole-2-carbonyl)-2-methylpiperazine-1-carboxylate
CID 175469661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate (CID 172654534) is tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate is CC1CN(C(=O)c2c[nH]c3ccc(Br)cc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is SXEHANBHRXYFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-12-11-22(7-8-23(12)18(25)26-19(2,3)4)17(24)15-10-21-16-6-5-13(20)9-14(15)16/h5-6,9-10,12,21H,7-8,11H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-1H-indole-3-carbonyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 172654534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).