N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide

C27H24BrClN2O3 — CID 127054452

IUPACN-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCc1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24BrClN2O3/c1-17-23(16-26(32)30-14-13-18-3-7-20(28)8-4-18)24-15-22(34-2)11-12-25(24)31(17)27(33)19-5-9-21(29)10-6-19/h3-12,15H,13-14,16H2,1-2H3,(H,30,32)
InChIKeyHYWZQNVJFXAEHC-UHFFFAOYSA-N
MW539.86 g/mol
LogP5.96
Rot. Bonds7

About N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide

N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 127054452) has the molecular formula C27H24BrClN2O3 and a molecular weight of 539.86 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
PubChem CID127054452
Molecular FormulaC27H24BrClN2O3
Molecular Weight539.86 g/mol
Exact Mass538.07
IUPAC NameN-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCc1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24BrClN2O3/c1-17-23(16-26(32)30-14-13-18-3-7-20(28)8-4-18)24-15-22(34-2)11-12-25(24)31(17)27(33)19-5-9-21(29)10-6-19/h3-12,15H,13-14,16H2,1-2H3,(H,30,32)
InChIKeyHYWZQNVJFXAEHC-UHFFFAOYSA-N
XLogP5.96
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.86
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Indomethacin
CID 3715
Proglumetacin
CID 4921
Oxametacin
CID 33675
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 15339
LM-4108
CID 4292
Indomethacin farnesil
CID 5282183
Indomethacin Sodium
CID 23675763
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetamide
CID 22633
1-(4-chlorobenzoyl)-5-methoxy-1H-indole-3-acetic acid
CID 4711697
Indomethacin analog 1
CID 11394647
Indomethacin analog 3
CID 71523527

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide (CID 127054452) is N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(=O)NCCc1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?
The InChIKey is HYWZQNVJFXAEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClN2O3/c1-17-23(16-26(32)30-14-13-18-3-7-20(28)8-4-18)24-15-22(34-2)11-12-25(24)31(17)27(33)19-5-9-21(29)10-6-19/h3-12,15H,13-14,16H2,1-2H3,(H,30,32).
What are the key properties of N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?
N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 539.86 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 127054452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).