4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide

C24H27ClN4O3 — CID 166635693

IUPAC4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide
SMILESCn1ncc2cc(N(C(=O)CCl)C3(C(=O)NCCc4ccccc4)CCOCC3)ccc21
InChIInChI=1S/C24H27ClN4O3/c1-28-21-8-7-20(15-19(21)17-27-28)29(22(30)16-25)24(10-13-32-14-11-24)23(31)26-12-9-18-5-3-2-4-6-18/h2-8,15,17H,9-14,16H2,1H3,(H,26,31)
InChIKeyUGWJKAOHYXOJMK-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.05
Rot. Bonds7

About 4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide

4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide (PubChem CID 166635693) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide
PubChem CID166635693
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide
SMILESCn1ncc2cc(N(C(=O)CCl)C3(C(=O)NCCc4ccccc4)CCOCC3)ccc21
InChIInChI=1S/C24H27ClN4O3/c1-28-21-8-7-20(15-19(21)17-27-28)29(22(30)16-25)24(10-13-32-14-11-24)23(31)26-12-9-18-5-3-2-4-6-18/h2-8,15,17H,9-14,16H2,1H3,(H,26,31)
InChIKeyUGWJKAOHYXOJMK-UHFFFAOYSA-N
XLogP3.05
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide?
The IUPAC name of 4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide (CID 166635693) is 4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide?
The canonical SMILES for 4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide is Cn1ncc2cc(N(C(=O)CCl)C3(C(=O)NCCc4ccccc4)CCOCC3)ccc21.
What is the InChIKey of 4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide?
The InChIKey is UGWJKAOHYXOJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-28-21-8-7-20(15-19(21)17-27-28)29(22(30)16-25)24(10-13-32-14-11-24)23(31)26-12-9-18-5-3-2-4-6-18/h2-8,15,17H,9-14,16H2,1H3,(H,26,31).
What are the key properties of 4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide?
4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroacetyl)-(1-methylindazol-5-yl)amino]-N-(2-phenylethyl)oxane-4-carboxamide is sourced from PubChem (CID 166635693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).