2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide

C29H25ClN4O3 — CID 164625038

IUPAC2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide
SMILESO=C(NCCc1ccccc1)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C29H25ClN4O3/c30-16-27(35)34(22-12-10-21(11-13-22)26-18-31-19-37-26)28(24-17-33-25-9-5-4-8-23(24)25)29(36)32-15-14-20-6-2-1-3-7-20/h1-13,17-19,28,33H,14-16H2,(H,32,36)
InChIKeyOUYHHQLCHZQHJK-UHFFFAOYSA-N
MW513.00 g/mol
LogP5.49
Rot. Bonds9

About 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide

2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide (PubChem CID 164625038) has the molecular formula C29H25ClN4O3 and a molecular weight of 513.00 g/mol. Its IUPAC name is 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide
PubChem CID164625038
Molecular FormulaC29H25ClN4O3
Molecular Weight513.00 g/mol
Exact Mass512.16
IUPAC Name2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide
SMILESO=C(NCCc1ccccc1)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C29H25ClN4O3/c30-16-27(35)34(22-12-10-21(11-13-22)26-18-31-19-37-26)28(24-17-33-25-9-5-4-8-23(24)25)29(36)32-15-14-20-6-2-1-3-7-20/h1-13,17-19,28,33H,14-16H2,(H,32,36)
InChIKeyOUYHHQLCHZQHJK-UHFFFAOYSA-N
XLogP5.49
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.00
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide (CID 164625038) is 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide is O=C(NCCc1ccccc1)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(-c2cnco2)cc1.
What is the InChIKey of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide?
The InChIKey is OUYHHQLCHZQHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O3/c30-16-27(35)34(22-12-10-21(11-13-22)26-18-31-19-37-26)28(24-17-33-25-9-5-4-8-23(24)25)29(36)32-15-14-20-6-2-1-3-7-20/h1-13,17-19,28,33H,14-16H2,(H,32,36).
What are the key properties of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide?
2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide has a molecular weight of 513.00 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 164625038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).