tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate

C18H18BrNO2 — CID 21072274

IUPACtert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
SMILESCc1ccc2c(c1)c1cc(Br)ccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C18H18BrNO2/c1-11-5-7-15-13(9-11)14-10-12(19)6-8-16(14)20(15)17(21)22-18(2,3)4/h5-10H,1-4H3
InChIKeyPSWPUCSNEKCYKJ-UHFFFAOYSA-N
MW360.25 g/mol
LogP5.65
Rot. Bonds

About tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate

tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate (PubChem CID 21072274) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
PubChem CID21072274
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Nametert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
SMILESCc1ccc2c(c1)c1cc(Br)ccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C18H18BrNO2/c1-11-5-7-15-13(9-11)14-10-12(19)6-8-16(14)20(15)17(21)22-18(2,3)4/h5-10H,1-4H3
InChIKeyPSWPUCSNEKCYKJ-UHFFFAOYSA-N
XLogP5.65
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.25
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
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ditert-butyl 5-bromoindazole-1,3-dicarboxylate
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bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate
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tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 2,6-dimethylbenzimidazole-1-carboxylate
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tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate
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3-bromo-9-(4-tert-butylphenyl)-6-methylcarbazole
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CID 163203492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate?
The IUPAC name of tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate (CID 21072274) is tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate is Cc1ccc2c(c1)c1cc(Br)ccc1n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate?
The InChIKey is PSWPUCSNEKCYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2/c1-11-5-7-15-13(9-11)14-10-12(19)6-8-16(14)20(15)17(21)22-18(2,3)4/h5-10H,1-4H3.
What are the key properties of tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate?
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate has a molecular weight of 360.25 g/mol, XLogP of 5.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate is sourced from PubChem (CID 21072274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).