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

C29H25BrN2O4 — CID 54694815

IUPAC2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl acetate
SMILESCC(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12
InChIInChI=1S/C29H25BrN2O4/c1-17(33)36-15-14-21-20-10-3-5-12-23(20)31-27(21)25(18-8-7-9-19(30)16-18)26-28(34)22-11-4-6-13-24(22)32(2)29(26)35/h3-13,16,25,31,34H,14-15H2,1-2H3
InChIKeyMCRWIFOZDQHZNL-UHFFFAOYSA-N
MW545.43 g/mol
LogP5.77
Rot. Bonds6

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

2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl acetate (PubChem CID 54694815) has the molecular formula C29H25BrN2O4 and a molecular weight of 545.43 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl acetate
PubChem CID54694815
Molecular FormulaC29H25BrN2O4
Molecular Weight545.43 g/mol
Exact Mass544.10
IUPAC Name2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl acetate
SMILESCC(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12
InChIInChI=1S/C29H25BrN2O4/c1-17(33)36-15-14-21-20-10-3-5-12-23(20)31-27(21)25(18-8-7-9-19(30)16-18)26-28(34)22-11-4-6-13-24(22)32(2)29(26)35/h3-13,16,25,31,34H,14-15H2,1-2H3
InChIKeyMCRWIFOZDQHZNL-UHFFFAOYSA-N
XLogP5.77
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 55.77
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 acetate?
The IUPAC name of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl acetate (CID 54694815) is 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl acetate.
What is the SMILES notation for 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl acetate?
The canonical SMILES for 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl acetate is CC(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl acetate?
The InChIKey is MCRWIFOZDQHZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN2O4/c1-17(33)36-15-14-21-20-10-3-5-12-23(20)31-27(21)25(18-8-7-9-19(30)16-18)26-28(34)22-11-4-6-13-24(22)32(2)29(26)35/h3-13,16,25,31,34H,14-15H2,1-2H3.
What are the key properties of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl acetate?
2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl acetate has a molecular weight of 545.43 g/mol, XLogP of 5.77, 6 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 acetate is sourced from PubChem (CID 54694815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).