methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate

C23H18BrNO2 — CID 57412460

IUPACmethyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C23H18BrNO2/c1-27-23(26)21-19-9-5-6-10-20(19)25(15-16-7-3-2-4-8-16)22(21)17-11-13-18(24)14-12-17/h2-14H,15H2,1H3
InChIKeyIMQVENQBEXZPCF-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.91
Rot. Bonds4

About methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate

methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate (PubChem CID 57412460) has the molecular formula C23H18BrNO2 and a molecular weight of 420.31 g/mol. Its IUPAC name is methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate
PubChem CID57412460
Molecular FormulaC23H18BrNO2
Molecular Weight420.31 g/mol
Exact Mass419.05
IUPAC Namemethyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C23H18BrNO2/c1-27-23(26)21-19-9-5-6-10-20(19)25(15-16-7-3-2-4-8-16)22(21)17-11-13-18(24)14-12-17/h2-14H,15H2,1H3
InChIKeyIMQVENQBEXZPCF-UHFFFAOYSA-N
XLogP5.91
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate (CID 57412460) is methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate?
The InChIKey is IMQVENQBEXZPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO2/c1-27-23(26)21-19-9-5-6-10-20(19)25(15-16-7-3-2-4-8-16)22(21)17-11-13-18(24)14-12-17/h2-14H,15H2,1H3.
What are the key properties of methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate?
methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate has a molecular weight of 420.31 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate is sourced from PubChem (CID 57412460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).