2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide

C28H24ClN5O3 — CID 164615210

IUPAC2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide
SMILESO=C(NCCc1ccccc1)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(-c2nnco2)cc1
InChIInChI=1S/C28H24ClN5O3/c29-16-25(35)34(21-12-10-20(11-13-21)28-33-32-18-37-28)26(23-17-31-24-9-5-4-8-22(23)24)27(36)30-15-14-19-6-2-1-3-7-19/h1-13,17-18,26,31H,14-16H2,(H,30,36)
InChIKeyRYWKZZGMNHKNSD-UHFFFAOYSA-N
MW513.99 g/mol
LogP4.89
Rot. Bonds9

About 2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide

2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide (PubChem CID 164615210) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is 2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide
PubChem CID164615210
Molecular FormulaC28H24ClN5O3
Molecular Weight513.99 g/mol
Exact Mass513.16
IUPAC Name2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide
SMILESO=C(NCCc1ccccc1)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(-c2nnco2)cc1
InChIInChI=1S/C28H24ClN5O3/c29-16-25(35)34(21-12-10-20(11-13-21)28-33-32-18-37-28)26(23-17-31-24-9-5-4-8-22(23)24)27(36)30-15-14-19-6-2-1-3-7-19/h1-13,17-18,26,31H,14-16H2,(H,30,36)
InChIKeyRYWKZZGMNHKNSD-UHFFFAOYSA-N
XLogP4.89
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.99
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide (CID 164615210) is 2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide is O=C(NCCc1ccccc1)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(-c2nnco2)cc1.
What is the InChIKey of 2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide?
The InChIKey is RYWKZZGMNHKNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c29-16-25(35)34(21-12-10-20(11-13-21)28-33-32-18-37-28)26(23-17-31-24-9-5-4-8-22(23)24)27(36)30-15-14-19-6-2-1-3-7-19/h1-13,17-18,26,31H,14-16H2,(H,30,36).
What are the key properties of 2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide?
2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide has a molecular weight of 513.99 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-chloroacetyl)-4-(1,3,4-oxadiazol-2-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 164615210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).