2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide

C33H26ClN3O4Se — CID 177371516

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCc1ccc(-n3[se]c4ccccc4c3=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H26ClN3O4Se/c1-20-27(28-17-25(41-2)15-16-29(28)36(20)32(39)22-9-11-23(34)12-10-22)18-31(38)35-19-21-7-13-24(14-8-21)37-33(40)26-5-3-4-6-30(26)42-37/h3-17H,18-19H2,1-2H3,(H,35,38)
InChIKeyRRPUGLMKYMECCE-UHFFFAOYSA-N
MW643.00 g/mol
LogP5.52
Rot. Bonds7

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide (PubChem CID 177371516) has the molecular formula C33H26ClN3O4Se and a molecular weight of 643.00 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide
PubChem CID177371516
Molecular FormulaC33H26ClN3O4Se
Molecular Weight643.00 g/mol
Exact Mass643.08
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCc1ccc(-n3[se]c4ccccc4c3=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H26ClN3O4Se/c1-20-27(28-17-25(41-2)15-16-29(28)36(20)32(39)22-9-11-23(34)12-10-22)18-31(38)35-19-21-7-13-24(14-8-21)37-33(40)26-5-3-4-6-30(26)42-37/h3-17H,18-19H2,1-2H3,(H,35,38)
InChIKeyRRPUGLMKYMECCE-UHFFFAOYSA-N
XLogP5.52
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.00
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide (CID 177371516) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide is COc1ccc2c(c1)c(CC(=O)NCc1ccc(-n3[se]c4ccccc4c3=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-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide?
The InChIKey is RRPUGLMKYMECCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN3O4Se/c1-20-27(28-17-25(41-2)15-16-29(28)36(20)32(39)22-9-11-23(34)12-10-22)18-31(38)35-19-21-7-13-24(14-8-21)37-33(40)26-5-3-4-6-30(26)42-37/h3-17H,18-19H2,1-2H3,(H,35,38).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide has a molecular weight of 643.00 g/mol, XLogP of 5.52, 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-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 177371516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).