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

C29H26BrN3O3 — CID 54695111

IUPACN-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12
InChIInChI=1S/C29H26BrN3O3/c1-17(34)31-15-14-21-20-10-3-5-12-23(20)32-27(21)25(18-8-7-9-19(30)16-18)26-28(35)22-11-4-6-13-24(22)33(2)29(26)36/h3-13,16,25,32,35H,14-15H2,1-2H3,(H,31,34)
InChIKeyMWIXZCARDKYENS-UHFFFAOYSA-N
MW544.45 g/mol
LogP5.35
Rot. Bonds6

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

N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide (PubChem CID 54695111) has the molecular formula C29H26BrN3O3 and a molecular weight of 544.45 g/mol. Its IUPAC name is N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide
PubChem CID54695111
Molecular FormulaC29H26BrN3O3
Molecular Weight544.45 g/mol
Exact Mass543.12
IUPAC NameN-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12
InChIInChI=1S/C29H26BrN3O3/c1-17(34)31-15-14-21-20-10-3-5-12-23(20)32-27(21)25(18-8-7-9-19(30)16-18)26-28(35)22-11-4-6-13-24(22)33(2)29(26)36/h3-13,16,25,32,35H,14-15H2,1-2H3,(H,31,34)
InChIKeyMWIXZCARDKYENS-UHFFFAOYSA-N
XLogP5.35
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide (CID 54695111) is N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide is CC(=O)NCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12.
What is the InChIKey of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide?
The InChIKey is MWIXZCARDKYENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O3/c1-17(34)31-15-14-21-20-10-3-5-12-23(20)32-27(21)25(18-8-7-9-19(30)16-18)26-28(35)22-11-4-6-13-24(22)33(2)29(26)36/h3-13,16,25,32,35H,14-15H2,1-2H3,(H,31,34).
What are the key properties of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide?
N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide has a molecular weight of 544.45 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 54695111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).