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

C26H22ClN3O5 — CID 127054447

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCc1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN3O5/c1-16-22(14-25(31)28-15-17-3-9-20(10-4-17)30(33)34)23-13-21(35-2)11-12-24(23)29(16)26(32)18-5-7-19(27)8-6-18/h3-13H,14-15H2,1-2H3,(H,28,31)
InChIKeyJJDNHPKKTKIJQF-UHFFFAOYSA-N
MW491.93 g/mol
LogP5.07
Rot. Bonds7

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

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide (PubChem CID 127054447) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide
PubChem CID127054447
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCc1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN3O5/c1-16-22(14-25(31)28-15-17-3-9-20(10-4-17)30(33)34)23-13-21(35-2)11-12-24(23)29(16)26(32)18-5-7-19(27)8-6-18/h3-13H,14-15H2,1-2H3,(H,28,31)
InChIKeyJJDNHPKKTKIJQF-UHFFFAOYSA-N
XLogP5.07
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Indomethacin
CID 3715
Proglumetacin
CID 4921
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
Oxametacin
CID 33675
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 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide (CID 127054447) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide is COc1ccc2c(c1)c(CC(=O)NCc1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The InChIKey is JJDNHPKKTKIJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-16-22(14-25(31)28-15-17-3-9-20(10-4-17)30(33)34)23-13-21(35-2)11-12-24(23)29(16)26(32)18-5-7-19(27)8-6-18/h3-13H,14-15H2,1-2H3,(H,28,31).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide has a molecular weight of 491.93 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(4-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 127054447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).