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

C26H22BrClN2O3 — CID 127054446

IUPACN-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCc1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H22BrClN2O3/c1-16-22(14-25(31)29-15-17-3-7-19(27)8-4-17)23-13-21(33-2)11-12-24(23)30(16)26(32)18-5-9-20(28)10-6-18/h3-13H,14-15H2,1-2H3,(H,29,31)
InChIKeyRXJWIXNRYBJNLF-UHFFFAOYSA-N
MW525.83 g/mol
LogP5.92
Rot. Bonds6

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

N-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 127054446) has the molecular formula C26H22BrClN2O3 and a molecular weight of 525.83 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
PubChem CID127054446
Molecular FormulaC26H22BrClN2O3
Molecular Weight525.83 g/mol
Exact Mass524.05
IUPAC NameN-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCc1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H22BrClN2O3/c1-16-22(14-25(31)29-15-17-3-7-19(27)8-4-17)23-13-21(33-2)11-12-24(23)30(16)26(32)18-5-9-20(28)10-6-18/h3-13H,14-15H2,1-2H3,(H,29,31)
InChIKeyRXJWIXNRYBJNLF-UHFFFAOYSA-N
XLogP5.92
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.83
LogP ≤ 55.92
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-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide (CID 127054446) is N-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(=O)NCc1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?
The InChIKey is RXJWIXNRYBJNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN2O3/c1-16-22(14-25(31)29-15-17-3-7-19(27)8-4-17)23-13-21(33-2)11-12-24(23)30(16)26(32)18-5-9-20(28)10-6-18/h3-13H,14-15H2,1-2H3,(H,29,31).
What are the key properties of N-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?
N-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 525.83 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 127054446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).