2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate

C22H20ClN3O3Se — CID 134689877

IUPAC2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate
SMILESCOc1ccc2c(c1)c(CC(=O)NCC[Se]C#N)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O3Se/c1-14-18(12-21(27)25-9-10-30-13-24)19-11-17(29-2)7-8-20(19)26(14)22(28)15-3-5-16(23)6-4-15/h3-8,11H,9-10,12H2,1-2H3,(H,25,27)
InChIKeyVEZQOWOSUNVNHH-UHFFFAOYSA-N
MW488.83 g/mol
LogP3.56
Rot. Bonds7

About 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate

2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate (PubChem CID 134689877) has the molecular formula C22H20ClN3O3Se and a molecular weight of 488.83 g/mol. Its IUPAC name is 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate.

Molecular Properties

Compound Name2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate
PubChem CID134689877
Molecular FormulaC22H20ClN3O3Se
Molecular Weight488.83 g/mol
Exact Mass489.04
IUPAC Name2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate
SMILESCOc1ccc2c(c1)c(CC(=O)NCC[Se]C#N)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O3Se/c1-14-18(12-21(27)25-9-10-30-13-24)19-11-17(29-2)7-8-20(19)26(14)22(28)15-3-5-16(23)6-4-15/h3-8,11H,9-10,12H2,1-2H3,(H,25,27)
InChIKeyVEZQOWOSUNVNHH-UHFFFAOYSA-N
XLogP3.56
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.83
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
N-(4-acetamidobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 59342785
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 4857725
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide
CID 4846586
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 17482058
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-methylsulfonylacetamide
CID 12658319
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194
N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 71293802
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-cyclopentylacetamide
CID 1265009
Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate
CID 171342260
2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate
CID 54577978

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate?
The IUPAC name of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate (CID 134689877) is 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate.
What is the SMILES notation for 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate?
The canonical SMILES for 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate is COc1ccc2c(c1)c(CC(=O)NCC[Se]C#N)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate?
The InChIKey is VEZQOWOSUNVNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3Se/c1-14-18(12-21(27)25-9-10-30-13-24)19-11-17(29-2)7-8-20(19)26(14)22(28)15-3-5-16(23)6-4-15/h3-8,11H,9-10,12H2,1-2H3,(H,25,27).
What are the key properties of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate?
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate has a molecular weight of 488.83 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate is sourced from PubChem (CID 134689877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).