2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate

C34H27BrN2O4 — CID 54694816

IUPAC2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate
SMILESCn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C34H27BrN2O4/c1-37-28-17-8-6-15-26(28)32(38)30(33(37)39)29(22-12-9-13-23(35)20-22)31-25(24-14-5-7-16-27(24)36-31)18-19-41-34(40)21-10-3-2-4-11-21/h2-17,20,29,36,38H,18-19H2,1H3
InChIKeyTTYJVAAAFMPNHL-UHFFFAOYSA-N
MW607.50 g/mol
LogP7.07
Rot. Bonds7

About 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate

2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate (PubChem CID 54694816) has the molecular formula C34H27BrN2O4 and a molecular weight of 607.50 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate
PubChem CID54694816
Molecular FormulaC34H27BrN2O4
Molecular Weight607.50 g/mol
Exact Mass606.12
IUPAC Name2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate
SMILESCn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C34H27BrN2O4/c1-37-28-17-8-6-15-26(28)32(38)30(33(37)39)29(22-12-9-13-23(35)20-22)31-25(24-14-5-7-16-27(24)36-31)18-19-41-34(40)21-10-3-2-4-11-21/h2-17,20,29,36,38H,18-19H2,1H3
InChIKeyTTYJVAAAFMPNHL-UHFFFAOYSA-N
XLogP7.07
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.50
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate?
The IUPAC name of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate (CID 54694816) is 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate.
What is the SMILES notation for 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate?
The canonical SMILES for 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate is Cn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c(O)c2ccccc21.
What is the InChIKey of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate?
The InChIKey is TTYJVAAAFMPNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN2O4/c1-37-28-17-8-6-15-26(28)32(38)30(33(37)39)29(22-12-9-13-23(35)20-22)31-25(24-14-5-7-16-27(24)36-31)18-19-41-34(40)21-10-3-2-4-11-21/h2-17,20,29,36,38H,18-19H2,1H3.
What are the key properties of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate?
2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate has a molecular weight of 607.50 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl benzoate is sourced from PubChem (CID 54694816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).