tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate

C21H22BrNO2 — CID 19762643

IUPACtert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate
SMILESCc1ccc2c(c1)cc(Cc1ccc(Br)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H22BrNO2/c1-14-5-10-19-16(11-14)13-18(12-15-6-8-17(22)9-7-15)23(19)20(24)25-21(2,3)4/h5-11,13H,12H2,1-4H3
InChIKeyHWBYAVGZFWZIII-UHFFFAOYSA-N
MW400.32 g/mol
LogP6.09
Rot. Bonds2

About tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate

tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate (PubChem CID 19762643) has the molecular formula C21H22BrNO2 and a molecular weight of 400.32 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate
PubChem CID19762643
Molecular FormulaC21H22BrNO2
Molecular Weight400.32 g/mol
Exact Mass399.08
IUPAC Nametert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate
SMILESCc1ccc2c(c1)cc(Cc1ccc(Br)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H22BrNO2/c1-14-5-10-19-16(11-14)13-18(12-15-6-8-17(22)9-7-15)23(19)20(24)25-21(2,3)4/h5-11,13H,12H2,1-4H3
InChIKeyHWBYAVGZFWZIII-UHFFFAOYSA-N
XLogP6.09
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate (CID 19762643) is tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate is Cc1ccc2c(c1)cc(Cc1ccc(Br)cc1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate?
The InChIKey is HWBYAVGZFWZIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO2/c1-14-5-10-19-16(11-14)13-18(12-15-6-8-17(22)9-7-15)23(19)20(24)25-21(2,3)4/h5-11,13H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate?
tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate has a molecular weight of 400.32 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate is sourced from PubChem (CID 19762643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).