tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate

C21H21BrClNO2 — CID 18946807

IUPACtert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate
SMILESCc1cc(Cl)c2c(c1)cc(Cc1ccc(Br)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H21BrClNO2/c1-13-9-15-12-17(11-14-5-7-16(22)8-6-14)24(19(15)18(23)10-13)20(25)26-21(2,3)4/h5-10,12H,11H2,1-4H3
InChIKeyPGLOWCREWHARNZ-UHFFFAOYSA-N
MW434.76 g/mol
LogP6.74
Rot. Bonds2

About tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate

tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate (PubChem CID 18946807) has the molecular formula C21H21BrClNO2 and a molecular weight of 434.76 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate
PubChem CID18946807
Molecular FormulaC21H21BrClNO2
Molecular Weight434.76 g/mol
Exact Mass433.04
IUPAC Nametert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate
SMILESCc1cc(Cl)c2c(c1)cc(Cc1ccc(Br)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H21BrClNO2/c1-13-9-15-12-17(11-14-5-7-16(22)8-6-14)24(19(15)18(23)10-13)20(25)26-21(2,3)4/h5-10,12H,11H2,1-4H3
InChIKeyPGLOWCREWHARNZ-UHFFFAOYSA-N
XLogP6.74
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.76
LogP ≤ 56.74
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]-7-chloro-5-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate (CID 18946807) is tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate is Cc1cc(Cl)c2c(c1)cc(Cc1ccc(Br)cc1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate?
The InChIKey is PGLOWCREWHARNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClNO2/c1-13-9-15-12-17(11-14-5-7-16(22)8-6-14)24(19(15)18(23)10-13)20(25)26-21(2,3)4/h5-10,12H,11H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate?
tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate has a molecular weight of 434.76 g/mol, XLogP of 6.74, 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]-7-chloro-5-methylindole-1-carboxylate is sourced from PubChem (CID 18946807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).